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NCID-ZINC05386554

 MMsINC code: MMs02457719
Type: Neutral
Formula: C14H18N8O7
SMILES:   O1C(C(=O)NCCNC(=O)N(N=O)C)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C14H18N8O7/c1-21(20-28)14(27)16-3-2-15-12(26)9-7(23)8(24)13(29-9)22-5-19-6-10(22)17-4-18-11(6)25/h4-5,7-9,13,23-24H,2-3H2,1H3,(H,15,26)(H,16,27)(H,17,18,25)/t7-,8+,9+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.347 g/mol  logS: -1.43698  SlogP: -2.56  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229973  Sterimol/B1: 3.41464  Sterimol/B2: 3.47365  Sterimol/B3: 3.67043
  Sterimol/B4: 4.36771  Sterimol/L: 21.7069 
 
 Surface and Volume Properties
  Accessible surface: 641.93  Positive charged surface: 438.689  Negative charged surface: 203.241  Volume: 332
  Hydrophobic surface: 342.764  Hydrophilic surface: 299.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02457720
NCID-ZINC05386554