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PUBCHEM-ZINC00181772

 MMsINC code: MMs02637039
Type: Neutral
Formula: C14H11ClN4O2
SMILES:   Clc1nc(nc(Oc2ccccc2)n1)NCc1occc1
InChI:   InChI=1/C14H11ClN4O2/c15-12-17-13(16-9-11-7-4-8-20-11)19-14(18-12)21-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-10.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.721 g/mol  logS: -6.08835  SlogP: 3.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459566  Sterimol/B1: 3.03603  Sterimol/B2: 3.96421  Sterimol/B3: 4.57628
  Sterimol/B4: 4.61897  Sterimol/L: 17.5395 
 
 Surface and Volume Properties
  Accessible surface: 549.136  Positive charged surface: 271.724  Negative charged surface: 277.413  Volume: 266.875
  Hydrophobic surface: 451.937  Hydrophilic surface: 97.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.