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OTAVA-ZINC03946971

 MMsINC code: MMs02582204
Type: Neutral
Formula: C11H9ClN4O3
SMILES:   Clc1c(N\N=C/c2ccc(O)cc2O)cnnc1O
InChI:   InChI=1/C11H9ClN4O3/c12-10-8(5-14-16-11(10)19)15-13-4-6-1-2-7(17)3-9(6)18/h1-5,17-18H,(H2,15,16,19)/b13-4-

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Potential Energy
Epot(MMFF94)=110.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.671 g/mol  logS: -1.70129  SlogP: 1.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292989  Sterimol/B1: 2.097  Sterimol/B2: 2.94872  Sterimol/B3: 3.50151
  Sterimol/B4: 5.96027  Sterimol/L: 13.2363 
 
 Surface and Volume Properties
  Accessible surface: 450.721  Positive charged surface: 255.413  Negative charged surface: 195.309  Volume: 228.625
  Hydrophobic surface: 214.257  Hydrophilic surface: 236.464
 
 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.