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NCID-ZINC01723136

 MMsINC code: MMs02347448
Type: Neutral
Formula: C17H19N7O2
SMILES:   OC(=O)c1cc(C)c(N(Cc2nc3c(nc(nc3N)N)nc2)C)c(c1)C
InChI:   InChI=1/C17H19N7O2/c1-8-4-10(16(25)26)5-9(2)13(8)24(3)7-11-6-20-15-12(21-11)14(18)22-17(19)23-15/h4-6H,7H2,1-3H3,(H,25,26)(H4,18,19,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.386 g/mol  logS: -3.31733  SlogP: 1.80204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494344  Sterimol/B1: 2.25187  Sterimol/B2: 2.53739  Sterimol/B3: 4.57696
  Sterimol/B4: 7.18493  Sterimol/L: 18.3735 
 
 Surface and Volume Properties
  Accessible surface: 584.763  Positive charged surface: 405.338  Negative charged surface: 179.425  Volume: 321.5
  Hydrophobic surface: 263.081  Hydrophilic surface: 321.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02347449
NCID-ZINC01723136