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PUBCHEM-ZINC06117098

 MMsINC code: MMs03546082
Type: Neutral
Formula: C9H5N5O2
SMILES:   O=C1N(C(=O)c2c1cccc2)c1[nH]nnn1
InChI:   InChI=1/C9H5N5O2/c15-7-5-3-1-2-4-6(5)8(16)14(7)9-10-12-13-11-9/h1-4H,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=35.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.172 g/mol  logS: -2.31091  SlogP: 0.0003  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.80113e-07  Sterimol/B1: 2.09716  Sterimol/B2: 2.09852  Sterimol/B3: 3.50414
  Sterimol/B4: 4.58999  Sterimol/L: 12.5268 
 
 Surface and Volume Properties
  Accessible surface: 373.534  Positive charged surface: 160.151  Negative charged surface: 179.171  Volume: 173.5
  Hydrophobic surface: 204.319  Hydrophilic surface: 169.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03546083
PUBCHEM-ZINC06117098