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PUBCHEM-ZINC01750026

 MMsINC code: MMs02819914
Type: Neutral
Formula: C14H15N7O2
SMILES:   OC(=O)c1ccc(NCCc2[nH]c3nc(nc(N)c3n2)N)cc1
InChI:   InChI=1/C14H15N7O2/c15-11-10-12(21-14(16)20-11)19-9(18-10)5-6-17-8-3-1-7(2-4-8)13(22)23/h1-4,17H,5-6H2,(H,22,23)(H5,15,16,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.321 g/mol  logS: -3.25375  SlogP: 0.87007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381219  Sterimol/B1: 3.38738  Sterimol/B2: 3.41107  Sterimol/B3: 3.41353
  Sterimol/B4: 5.15108  Sterimol/L: 18.5883 
 
 Surface and Volume Properties
  Accessible surface: 562.536  Positive charged surface: 396.462  Negative charged surface: 166.074  Volume: 277.625
  Hydrophobic surface: 221.934  Hydrophilic surface: 340.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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


MMs02819915
PUBCHEM-ZINC01750026