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ASINEX-ZINC00815427

MMsINC code: MMs00178391

Type: Tautomer
Formula: C18H19ClN4
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1NC1CCCCC1
InChI:   InChI=1/C18H19ClN4/c19-14-8-6-13(7-9-14)17-18(21-15-4-2-1-3-5-15)23-11-10-20-12-16(23)22-17/h6-12,15,21H,1-5H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=168.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.831 g/mol  logS: -4.7123  SlogP: 4.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721867  Sterimol/B1: 2.78497  Sterimol/B2: 3.67008  Sterimol/B3: 5.25145
  Sterimol/B4: 5.98026  Sterimol/L: 15.2224 
 
 Surface and Volume Properties
  Accessible surface: 553.113  Positive charged surface: 340.82  Negative charged surface: 212.292  Volume: 308.75
  Hydrophobic surface: 493.208  Hydrophilic surface: 59.905
 
 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: 0  Oprea's lead like rule: 1

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MMs00178390
ASINEX-ZINC00815427