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PUBCHEM-ZINC03693863

MMsINC code: MMs03045085

Type: Neutral
Formula: C18H16Cl2N4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)-c2cccnc2)ccc1Cl
InChI:   InChI=1/C18H16Cl2N4/c19-15-7-6-13(10-16(15)20)24-18-14(5-1-2-9-22-18)17(23-24)12-4-3-8-21-11-12/h3-4,6-8,10-11,22H,1-2,5,9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=152.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.26 g/mol  logS: -4.83954  SlogP: 4.98927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720534  Sterimol/B1: 2.38995  Sterimol/B2: 3.05175  Sterimol/B3: 3.80503
  Sterimol/B4: 8.78877  Sterimol/L: 16.3965 
 
 Surface and Volume Properties
  Accessible surface: 577.227  Positive charged surface: 317.797  Negative charged surface: 259.431  Volume: 319.25
  Hydrophobic surface: 526.192  Hydrophilic surface: 51.035
 
 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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Ions/Tautomers related molecules: no related molecules available.