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PUBCHEM-ZINC05631898

 MMsINC code: MMs03329789
Type: Neutral
Formula: C9H8N4O3
SMILES:   O=C(Nc1n[nH]c2c1cc([N+](=O)[O-])cc2)C
InChI:   InChI=1/C9H8N4O3/c1-5(14)10-9-7-4-6(13(15)16)2-3-8(7)11-12-9/h2-4H,1H3,(H2,10,11,12,14)

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Potential Energy
Epot(MMFF94)=50.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.188 g/mol  logS: -2.97854  SlogP: 1.4295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741902  Sterimol/B1: 2.09775  Sterimol/B2: 2.51206  Sterimol/B3: 4.22478
  Sterimol/B4: 5.57488  Sterimol/L: 13.1058 
 
 Surface and Volume Properties
  Accessible surface: 405.355  Positive charged surface: 194.852  Negative charged surface: 204.697  Volume: 185.125
  Hydrophobic surface: 206.487  Hydrophilic surface: 198.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.