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NCID-ZINC04715042

 MMsINC code: MMs02395982
Type: Neutral
Formula: C12H13N3O
SMILES:   O=C1NC(=NC(=C1)CCc1ccccc1)N
InChI:   InChI=1/C12H13N3O/c13-12-14-10(8-11(16)15-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-6.63942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.6239  SlogP: 0.94757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251887  Sterimol/B1: 2.6701  Sterimol/B2: 2.90372  Sterimol/B3: 3.85972
  Sterimol/B4: 4.63327  Sterimol/L: 13.9552 
 
 Surface and Volume Properties
  Accessible surface: 443.67  Positive charged surface: 272.029  Negative charged surface: 171.642  Volume: 208.25
  Hydrophobic surface: 276.833  Hydrophilic surface: 166.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.