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IFLAB-ZINC03947247

 MMsINC code: MMs02007200
Type: Neutral
Formula: C11H8ClN5O5
SMILES:   Clc1c(N\N=C/c2cc([N+](=O)[O-])c(O)cc2O)cnnc1O
InChI:   InChI=1/C11H8ClN5O5/c12-10-6(4-14-16-11(10)20)15-13-3-5-1-7(17(21)22)9(19)2-8(5)18/h1-4,18-19H,(H2,15,16,20)/b13-3-

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Potential Energy
Epot(MMFF94)=136.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.668 g/mol  logS: -2.49152  SlogP: 1.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391438  Sterimol/B1: 2.56191  Sterimol/B2: 3.50291  Sterimol/B3: 4.9045
  Sterimol/B4: 5.17743  Sterimol/L: 13.2064 
 
 Surface and Volume Properties
  Accessible surface: 470.147  Positive charged surface: 240.083  Negative charged surface: 230.064  Volume: 246.875
  Hydrophobic surface: 180.843  Hydrophilic surface: 289.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.