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NCID-ZINC05386590

 MMsINC code: MMs02457750
Type: Neutral
Formula: C14H18N4O6
SMILES:   O1C(CCC(OCC)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C14H18N4O6/c1-2-23-8(19)4-3-7-10(20)11(21)14(24-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,15,16,22)/t7-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.32 g/mol  logS: -1.63634  SlogP: -0.6557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407311  Sterimol/B1: 3.07331  Sterimol/B2: 3.18296  Sterimol/B3: 3.22839
  Sterimol/B4: 7.44356  Sterimol/L: 18.0103 
 
 Surface and Volume Properties
  Accessible surface: 572.498  Positive charged surface: 418.283  Negative charged surface: 154.216  Volume: 292.125
  Hydrophobic surface: 282.271  Hydrophilic surface: 290.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.