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NCID-ZINC05580400

 MMsINC code: MMs02477787
Type: Neutral
Formula: C8H6N4O4
SMILES:   O=C1NC(=O)Nc2c1cc([N+](=O)[O-])c(N)c2
InChI:   InChI=1/C8H6N4O4/c9-4-2-5-3(1-6(4)12(15)16)7(13)11-8(14)10-5/h1-2H,9H2,(H2,10,11,13,14)

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Potential Energy
Epot(MMFF94)=32.7919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -2.44901  SlogP: 0.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591541  Sterimol/B1: 2.43262  Sterimol/B2: 2.43906  Sterimol/B3: 3.0204
  Sterimol/B4: 5.35541  Sterimol/L: 11.6489 
 
 Surface and Volume Properties
  Accessible surface: 366.162  Positive charged surface: 180.254  Negative charged surface: 185.908  Volume: 167.875
  Hydrophobic surface: 84.4302  Hydrophilic surface: 281.7318
 
 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.