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NCID-ZINC01734980

 MMsINC code: MMs02357142
Type: Neutral
Formula: C15H15N7O2
SMILES:   O(C(=O)c1ccc(NCc2nc3c(ncnc3N)nn2)cc1)CC
InChI:   InChI=1/C15H15N7O2/c1-2-24-15(23)9-3-5-10(6-4-9)17-7-11-20-12-13(16)18-8-19-14(12)22-21-11/h3-6,8,17H,2,7H2,1H3,(H2,16,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.332 g/mol  logS: -3.4281  SlogP: 1.4522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467022  Sterimol/B1: 2.36303  Sterimol/B2: 3.69182  Sterimol/B3: 4.43498
  Sterimol/B4: 5.61884  Sterimol/L: 20.3786 
 
 Surface and Volume Properties
  Accessible surface: 586.409  Positive charged surface: 384.695  Negative charged surface: 201.714  Volume: 292.125
  Hydrophobic surface: 291.201  Hydrophilic surface: 295.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.