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KEYORGANICS-ZINC01403191

 MMsINC code: MMs02107918
Type: Neutral
Formula: C12H12N4O
SMILES:   O=C(Nc1nc(ncc1)-c1cccnc1)CC
InChI:   InChI=1/C12H12N4O/c1-2-11(17)15-10-5-7-14-12(16-10)9-4-3-6-13-8-9/h3-8H,2H2,1H3,(H,14,15,16,17)

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Potential Energy
Epot(MMFF94)=28.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.255 g/mol  logS: -2.43774  SlogP: 1.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106907  Sterimol/B1: 2.36984  Sterimol/B2: 2.42439  Sterimol/B3: 2.56299
  Sterimol/B4: 7.6405  Sterimol/L: 13.9234 
 
 Surface and Volume Properties
  Accessible surface: 447.76  Positive charged surface: 328.078  Negative charged surface: 114.693  Volume: 220.5
  Hydrophobic surface: 342.48  Hydrophilic surface: 105.28
 
 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.