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NANOSIN-ZINC00977215

 MMsINC code: MMs02193259
Type: Neutral
Formula: C7H5N5O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N/n1cnnc1
InChI:   InChI=1/C7H5N5O3/c13-12(14)7-2-1-6(15-7)3-10-11-4-8-9-5-11/h1-5H/b10-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.149 g/mol  logS: -2.73759  SlogP: 0.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115896  Sterimol/B1: 3.1037  Sterimol/B2: 3.17308  Sterimol/B3: 3.5429
  Sterimol/B4: 6.29413  Sterimol/L: 9.92219 
 
 Surface and Volume Properties
  Accessible surface: 363.229  Positive charged surface: 189.018  Negative charged surface: 174.211  Volume: 163.875
  Hydrophobic surface: 190.058  Hydrophilic surface: 173.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.