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PUBCHEM-ZINC05890355

 MMsINC code: MMs03431363
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1c2n(CC1C)c([N+](=O)[O-])cn2
InChI:   InChI=1/C6H7N3O3/c1-4-3-8-5(9(10)11)2-7-6(8)12-4/h2,4H,3H2,1H3/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -2.11277  SlogP: 0.8386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135789  Sterimol/B1: 2.20615  Sterimol/B2: 3.82664  Sterimol/B3: 3.91972
  Sterimol/B4: 4.1022  Sterimol/L: 10.4534 
 
 Surface and Volume Properties
  Accessible surface: 329.062  Positive charged surface: 186.623  Negative charged surface: 142.439  Volume: 140.125
  Hydrophobic surface: 171.176  Hydrophilic surface: 157.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.