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APOLLO-ZINC00086519

 MMsINC code: MMs00042529
Type: Neutral
Formula: C12H15N3O
SMILES:   O\N=C\1/CCCc2nnc3CCCCc3c/12
InChI:   InChI=1/C12H15N3O/c16-15-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-14-10/h16H,1-7H2/b15-11+

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Potential Energy
Epot(MMFF94)=62.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.272 g/mol  logS: -1.74898  SlogP: 1.86991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634375  Sterimol/B1: 2.5653  Sterimol/B2: 3.3377  Sterimol/B3: 4.28128
  Sterimol/B4: 5.58279  Sterimol/L: 12.0972 
 
 Surface and Volume Properties
  Accessible surface: 409.92  Positive charged surface: 294.973  Negative charged surface: 114.947  Volume: 207.75
  Hydrophobic surface: 308.81  Hydrophilic surface: 101.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.