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NANOSIN-ZINC01504281

 MMsINC code: MMs02194518
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1c2nc[nH]c2ccc1C
InChI:   InChI=1/C8H7N3O2/c1-5-2-3-6-7(10-4-9-6)8(5)11(12)13/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.75528  SlogP: 1.77952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377536  Sterimol/B1: 2.85653  Sterimol/B2: 2.87288  Sterimol/B3: 3.9332
  Sterimol/B4: 4.71701  Sterimol/L: 10.2198 
 
 Surface and Volume Properties
  Accessible surface: 349.341  Positive charged surface: 185.698  Negative charged surface: 163.643  Volume: 157.375
  Hydrophobic surface: 222.002  Hydrophilic surface: 127.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.