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MAYBRIDGE-ZINC04284627

 MMsINC code: MMs02162883
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=[N+]([O-])c1cccnc1NC1CC1
InChI:   InChI=1/C8H9N3O2/c12-11(13)7-2-1-5-9-8(7)10-6-3-4-6/h1-2,5-6H,3-4H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=46.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.57707  SlogP: 1.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592599  Sterimol/B1: 2.74939  Sterimol/B2: 2.80265  Sterimol/B3: 3.38263
  Sterimol/B4: 5.89589  Sterimol/L: 10.8595 
 
 Surface and Volume Properties
  Accessible surface: 372.493  Positive charged surface: 215.37  Negative charged surface: 157.123  Volume: 164.875
  Hydrophobic surface: 232.766  Hydrophilic surface: 139.727
 
 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.