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IBS-ZINC05561263

 MMsINC code: MMs01955959
Type: Neutral
Formula: C15H14ClN3O2
SMILES:   Clc1c2c3N=CN(CC4OCCC4)C(=O)c3[nH]c2ccc1
InChI:   InChI=1/C15H14ClN3O2/c16-10-4-1-5-11-12(10)13-14(18-11)15(20)19(8-17-13)7-9-3-2-6-21-9/h1,4-5,8-9,18H,2-3,6-7H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.749 g/mol  logS: -3.85387  SlogP: 3.1159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502131  Sterimol/B1: 3.26012  Sterimol/B2: 3.42187  Sterimol/B3: 3.57644
  Sterimol/B4: 5.65812  Sterimol/L: 15.709 
 
 Surface and Volume Properties
  Accessible surface: 511.731  Positive charged surface: 319.169  Negative charged surface: 186.751  Volume: 267.125
  Hydrophobic surface: 419.13  Hydrophilic surface: 92.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.