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KEYORGANICS-ZINC04001829

 MMsINC code: MMs02114552
Type: Neutral
Formula: C12H13N3O
SMILES:   Oc1ccccc1-c1n2CCCCc2nn1
InChI:   InChI=1/C12H13N3O/c16-10-6-2-1-5-9(10)12-14-13-11-7-3-4-8-15(11)12/h1-2,5-6,16H,3-4,7-8H2

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Potential Energy
Epot(MMFF94)=38.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.62033  SlogP: 2.25337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712686  Sterimol/B1: 2.24177  Sterimol/B2: 2.47654  Sterimol/B3: 3.89917
  Sterimol/B4: 5.81667  Sterimol/L: 12.6897 
 
 Surface and Volume Properties
  Accessible surface: 413.049  Positive charged surface: 272.72  Negative charged surface: 140.329  Volume: 206.625
  Hydrophobic surface: 330.817  Hydrophilic surface: 82.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.