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CHEMDIV-ZINC00088572

 MMsINC code: MMs00831825
Type: Neutral
Formula: C13H13N3O
SMILES:   O=C1Nc2[nH]nc(c2C(C1)c1ccccc1)C
InChI:   InChI=1/C13H13N3O/c1-8-12-10(9-5-3-2-4-6-9)7-11(17)14-13(12)16-15-8/h2-6,10H,7H2,1H3,(H2,14,15,16,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.8621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -2.35591  SlogP: 2.19222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302297  Sterimol/B1: 2.15433  Sterimol/B2: 3.32328  Sterimol/B3: 4.10684
  Sterimol/B4: 8.0415  Sterimol/L: 10.8574 
 
 Surface and Volume Properties
  Accessible surface: 422.055  Positive charged surface: 248.618  Negative charged surface: 173.437  Volume: 217.125
  Hydrophobic surface: 296.43  Hydrophilic surface: 125.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.