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PUBCHEM-ZINC00378228

 MMsINC code: MMs02667472
Type: Neutral
Formula: C12H13N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1cc(ccc1)C)C
InChI:   InChI=1/C12H13N3O/c1-8-4-3-5-10(6-8)11-7-12(15-14-11)13-9(2)16/h3-7H,1-2H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=56.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -3.21073  SlogP: 2.34352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833782  Sterimol/B1: 2.03644  Sterimol/B2: 2.5187  Sterimol/B3: 3.48973
  Sterimol/B4: 5.49677  Sterimol/L: 14.7885 
 
 Surface and Volume Properties
  Accessible surface: 447.269  Positive charged surface: 260.845  Negative charged surface: 186.424  Volume: 212.25
  Hydrophobic surface: 331.466  Hydrophilic surface: 115.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.