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CHEMDIV-ZINC06820763

 MMsINC code: MMs01043820
Type: Neutral
Formula: C14H14ClN5O2
SMILES:   Clc1cc(NC=2n3ncnc3N=C(C=2)C)c(OC)cc1OC
InChI:   InChI=1/C14H14ClN5O2/c1-8-4-13(20-14(18-8)16-7-17-20)19-10-5-9(15)11(21-2)6-12(10)22-3/h4-7,19H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.752 g/mol  logS: -4.14415  SlogP: 2.9652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115598  Sterimol/B1: 2.62734  Sterimol/B2: 3.86676  Sterimol/B3: 5.42878
  Sterimol/B4: 6.23073  Sterimol/L: 14.7771 
 
 Surface and Volume Properties
  Accessible surface: 535.291  Positive charged surface: 366.932  Negative charged surface: 168.359  Volume: 278
  Hydrophobic surface: 411.891  Hydrophilic surface: 123.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.