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ENAMINE-ZINC03887540

 MMsINC code: MMs01528677
Type: Neutral
Formula: C9H8N4O2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1n[nH]c(N)c1
InChI:   InChI=1/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)

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Potential Energy
Epot(MMFF94)=58.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.189 g/mol  logS: -3.03847  SlogP: 1.5671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00038913  Sterimol/B1: 2.10254  Sterimol/B2: 2.17906  Sterimol/B3: 2.53326
  Sterimol/B4: 6.31457  Sterimol/L: 13.3979 
 
 Surface and Volume Properties
  Accessible surface: 390.919  Positive charged surface: 185.99  Negative charged surface: 204.929  Volume: 178.125
  Hydrophobic surface: 179.569  Hydrophilic surface: 211.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.