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ENAMINE-ZINC03328403

 MMsINC code: MMs01375003
Type: Neutral
Formula: C15H11Cl2N3O
SMILES:   Clc1cc(Cl)ccc1CNC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C15H11Cl2N3O/c16-11-5-4-10(12(17)7-11)8-18-15(21)13-9-20-6-2-1-3-14(20)19-13/h1-7,9H,8H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.179 g/mol  logS: -4.15125  SlogP: 3.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504476  Sterimol/B1: 2.71671  Sterimol/B2: 3.3802  Sterimol/B3: 4.86954
  Sterimol/B4: 6.3813  Sterimol/L: 17.0016 
 
 Surface and Volume Properties
  Accessible surface: 541.417  Positive charged surface: 232.983  Negative charged surface: 308.435  Volume: 275.375
  Hydrophobic surface: 459.79  Hydrophilic surface: 81.627
 
 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.