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CHEMBLOCK-ZINC04016552

 MMsINC code: MMs00541598
Type: Neutral
Formula: C6H4N4O3
SMILES:   o1nc2c(n1)ccc(N)c2[N+](=O)[O-]
InChI:   InChI=1/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2

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Potential Energy
Epot(MMFF94)=89.7088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -2.35064  SlogP: 0.7132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036638  Sterimol/B1: 2.47733  Sterimol/B2: 2.86328  Sterimol/B3: 2.86583
  Sterimol/B4: 5.80627  Sterimol/L: 9.22166 
 
 Surface and Volume Properties
  Accessible surface: 317.687  Positive charged surface: 135.368  Negative charged surface: 182.319  Volume: 135.625
  Hydrophobic surface: 88.3831  Hydrophilic surface: 229.3039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.