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NCID-ZINC01688674

 MMsINC code: MMs02321288
Type: Neutral
Formula: C6H7N3O2
SMILES:   O=[N+]([O-])c1nc(N)ccc1C
InChI:   InChI=1/C6H7N3O2/c1-4-2-3-5(7)8-6(4)9(10)11/h2-3H,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -1.42084  SlogP: 0.88042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217592  Sterimol/B1: 2.12031  Sterimol/B2: 2.50468  Sterimol/B3: 3.22281
  Sterimol/B4: 5.65707  Sterimol/L: 9.49824 
 
 Surface and Volume Properties
  Accessible surface: 318.516  Positive charged surface: 167.545  Negative charged surface: 150.971  Volume: 133.5
  Hydrophobic surface: 143.292  Hydrophilic surface: 175.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.