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PUBCHEM-ZINC00236024

 MMsINC code: MMs02643233
Type: Neutral
Formula: C10H9N3O3
SMILES:   Oc1cc(-n2cc([N+](=O)[O-])nc2C)ccc1
InChI:   InChI=1/C10H9N3O3/c1-7-11-10(13(15)16)6-12(7)8-3-2-4-9(14)5-8/h2-6,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -2.4388  SlogP: 1.79452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939849  Sterimol/B1: 2.26898  Sterimol/B2: 2.55723  Sterimol/B3: 3.8615
  Sterimol/B4: 6.60961  Sterimol/L: 12.9731 
 
 Surface and Volume Properties
  Accessible surface: 411.999  Positive charged surface: 196.844  Negative charged surface: 215.155  Volume: 190.375
  Hydrophobic surface: 228.413  Hydrophilic surface: 183.586
 
 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.