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NCID-ZINC01718449

 MMsINC code: MMs02343803
Type: Neutral
Formula: C12H12N4O2
SMILES:   O=C(N)c1cnn(c1NC(=O)C)-c1ccccc1
InChI:   InChI=1/C12H12N4O2/c1-8(17)15-12-10(11(13)18)7-14-16(12)9-5-3-2-4-6-9/h2-7H,1H3,(H2,13,18)(H,15,17)

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Potential Energy
Epot(MMFF94)=77.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.31162  SlogP: 0.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782294  Sterimol/B1: 1.9876  Sterimol/B2: 2.90977  Sterimol/B3: 3.67443
  Sterimol/B4: 7.63327  Sterimol/L: 13.4645 
 
 Surface and Volume Properties
  Accessible surface: 443.303  Positive charged surface: 262.507  Negative charged surface: 180.796  Volume: 226.5
  Hydrophobic surface: 291.011  Hydrophilic surface: 152.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.