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NCID-ZINC05159425

 MMsINC code: MMs02444970
Type: Neutral
Formula: C15H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C=1NCCCN=1
InChI:   InChI=1/C15H20N6O4/c16-12-9-7(13-17-2-1-3-18-13)4-21(14(9)20-6-19-12)15-11(24)10(23)8(5-22)25-15/h4,6,8,10-11,15,22-24H,1-3,5H2,(H,17,18)(H2,16,19,20)/t8-,10+,11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.363 g/mol  logS: -1.89695  SlogP: -1.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710545  Sterimol/B1: 2.6701  Sterimol/B2: 3.94695  Sterimol/B3: 5.30336
  Sterimol/B4: 6.97469  Sterimol/L: 13.6612 
 
 Surface and Volume Properties
  Accessible surface: 552.156  Positive charged surface: 441.918  Negative charged surface: 104.686  Volume: 305.25
  Hydrophobic surface: 262.125  Hydrophilic surface: 290.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.