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IBS-ZINC00040991

 MMsINC code: MMs01728635
Type: Neutral
Formula: C13H14N4O
SMILES:   O(C)c1ccc(cc1)C1n2ncnc2NC(=C1)C
InChI:   InChI=1/C13H14N4O/c1-9-7-12(17-13(16-9)14-8-15-17)10-3-5-11(18-2)6-4-10/h3-8,12H,1-2H3,(H,14,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.282 g/mol  logS: -2.82144  SlogP: 2.3009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204968  Sterimol/B1: 2.18245  Sterimol/B2: 3.3727  Sterimol/B3: 4.29583
  Sterimol/B4: 8.20529  Sterimol/L: 13.0154 
 
 Surface and Volume Properties
  Accessible surface: 460.308  Positive charged surface: 325.823  Negative charged surface: 134.486  Volume: 234.75
  Hydrophobic surface: 333.77  Hydrophilic surface: 126.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.