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KEYORGANICS-ZINC01403192

 MMsINC code: MMs02107919
Type: Neutral
Formula: C14H16N4O
SMILES:   O=C(Nc1nc(ncc1)-c1cccnc1)C(C)(C)C
InChI:   InChI=1/C14H16N4O/c1-14(2,3)13(19)18-11-6-8-16-12(17-11)10-5-4-7-15-9-10/h4-9H,1-3H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=42.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.309 g/mol  logS: -2.84128  SlogP: 2.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471228  Sterimol/B1: 2.35722  Sterimol/B2: 3.56186  Sterimol/B3: 3.68109
  Sterimol/B4: 7.76196  Sterimol/L: 14.4934 
 
 Surface and Volume Properties
  Accessible surface: 495.694  Positive charged surface: 352.395  Negative charged surface: 137.605  Volume: 256
  Hydrophobic surface: 378.749  Hydrophilic surface: 116.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.