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APOLLO-ZINC02562352

 MMsINC code: MMs00053938
Type: Neutral
Formula: C9H12N4O+2
SMILES:   O=C(n1cc[n+](c1)C)n1cc[n+](c1)C
InChI:   InChI=1/C9H12N4O/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13/h3-8H,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=40.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -0.35819  SlogP: 0.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244811  Sterimol/B1: 2.23366  Sterimol/B2: 2.24275  Sterimol/B3: 2.70863
  Sterimol/B4: 5.843  Sterimol/L: 12.7915 
 
 Surface and Volume Properties
  Accessible surface: 400.809  Positive charged surface: 373.857  Negative charged surface: 26.9519  Volume: 187.5
  Hydrophobic surface: 205.154  Hydrophilic surface: 195.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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.