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ENAMINE-ZINC03888800

 MMsINC code: MMs01529841
Type: Neutral
Formula: C15H16N4O
SMILES:   O(C)c1ccc(-n2c3ncnc(N)c3c(C)c2C)cc1
InChI:   InChI=1/C15H16N4O/c1-9-10(2)19(11-4-6-12(20-3)7-5-11)15-13(9)14(16)17-8-18-15/h4-8H,1-3H3,(H2,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -4.08895  SlogP: 2.62814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615058  Sterimol/B1: 2.77271  Sterimol/B2: 3.15914  Sterimol/B3: 3.61604
  Sterimol/B4: 7.67892  Sterimol/L: 15.4396 
 
 Surface and Volume Properties
  Accessible surface: 495.675  Positive charged surface: 350.777  Negative charged surface: 139.092  Volume: 262.125
  Hydrophobic surface: 363.703  Hydrophilic surface: 131.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.