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NCID-ZINC01571406

 MMsINC code: MMs02231533
Type: Neutral
Formula: C7H6N4O3
SMILES:   O(n1nnc2c1cc([N+](=O)[O-])cc2)C
InChI:   InChI=1/C7H6N4O3/c1-14-10-7-4-5(11(12)13)2-3-6(7)8-9-10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -1.97368  SlogP: 0.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108753  Sterimol/B1: 2.37465  Sterimol/B2: 2.37545  Sterimol/B3: 3.94493
  Sterimol/B4: 4.95829  Sterimol/L: 11.9944 
 
 Surface and Volume Properties
  Accessible surface: 361.014  Positive charged surface: 168.064  Negative charged surface: 192.95  Volume: 157.125
  Hydrophobic surface: 209.728  Hydrophilic surface: 151.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.