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OTAVA-ZINC03946991

 MMsINC code: MMs02582220
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1c(N\N=C/c2c3c(ccc2O)cccc3)cnnc1O
InChI:   InChI=1/C15H11ClN4O2/c16-14-12(8-18-20-15(14)22)19-17-7-11-10-4-2-1-3-9(10)5-6-13(11)21/h1-8,21H,(H2,19,20,22)/b17-7-

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Potential Energy
Epot(MMFF94)=117.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.732 g/mol  logS: -3.94112  SlogP: 3.1404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163536  Sterimol/B1: 2.55584  Sterimol/B2: 2.88685  Sterimol/B3: 4.76424
  Sterimol/B4: 7.88696  Sterimol/L: 12.6494 
 
 Surface and Volume Properties
  Accessible surface: 501.57  Positive charged surface: 274.231  Negative charged surface: 222.079  Volume: 272.125
  Hydrophobic surface: 323.566  Hydrophilic surface: 178.004
 
 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.