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MAYBRIDGE-ZINC00171109

 MMsINC code: MMs02146146
Type: Neutral
Formula: C12H14N4O2
SMILES:   o1nc2cc(NC(=O)N3CCCCC3)ccc2n1
InChI:   InChI=1/C12H14N4O2/c17-12(16-6-2-1-3-7-16)13-9-4-5-10-11(8-9)15-18-14-10/h4-5,8H,1-3,6-7H2,(H,13,17)

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Potential Energy
Epot(MMFF94)=71.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.27 g/mol  logS: -2.531  SlogP: 2.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390772  Sterimol/B1: 2.71541  Sterimol/B2: 2.8316  Sterimol/B3: 3.64033
  Sterimol/B4: 4.95601  Sterimol/L: 14.6121 
 
 Surface and Volume Properties
  Accessible surface: 448.895  Positive charged surface: 300.305  Negative charged surface: 148.59  Volume: 225.625
  Hydrophobic surface: 311.943  Hydrophilic surface: 136.952
 
 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.