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IBS-ZINC05324541

 MMsINC code: MMs01939449
Type: Neutral
Formula: C19H15ClN4
SMILES:   Clc1cc(NC=2n3ncc(c3N=C(C=2)C)-c2ccccc2)ccc1
InChI:   InChI=1/C19H15ClN4/c1-13-10-18(23-16-9-5-8-15(20)11-16)24-19(22-13)17(12-21-24)14-6-3-2-4-7-14/h2-12,23H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.81 g/mol  logS: -6.01683  SlogP: 5.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102284  Sterimol/B1: 2.0361  Sterimol/B2: 3.92285  Sterimol/B3: 4.59773
  Sterimol/B4: 8.43751  Sterimol/L: 16.1089 
 
 Surface and Volume Properties
  Accessible surface: 580.862  Positive charged surface: 313.789  Negative charged surface: 267.073  Volume: 312.875
  Hydrophobic surface: 540.612  Hydrophilic surface: 40.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.