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IFLAB-ZINC03946966

 MMsINC code: MMs02007150
Type: Neutral
Formula: C11H9ClN4O2
SMILES:   Clc1c(N\N=C/c2ccccc2O)cnnc1O
InChI:   InChI=1/C11H9ClN4O2/c12-10-8(6-14-16-11(10)18)15-13-5-7-3-1-2-4-9(7)17/h1-6,17H,(H2,15,16,18)/b13-5-

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Potential Energy
Epot(MMFF94)=109.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.672 g/mol  logS: -2.06324  SlogP: 1.9872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230192  Sterimol/B1: 2.11524  Sterimol/B2: 2.43036  Sterimol/B3: 3.51745
  Sterimol/B4: 6.04866  Sterimol/L: 13.2101 
 
 Surface and Volume Properties
  Accessible surface: 440.471  Positive charged surface: 244.526  Negative charged surface: 195.945  Volume: 221.25
  Hydrophobic surface: 254.73  Hydrophilic surface: 185.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.