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ENAMINE-ZINC02658210

 MMsINC code: MMs01280453
Type: Neutral
Formula: C14H11Cl2N5O
SMILES:   Clc1cc(NC(=O)c2nc3n(n2)C(=CC(=N3)C)C)ccc1Cl
InChI:   InChI=1/C14H11Cl2N5O/c1-7-5-8(2)21-14(17-7)19-12(20-21)13(22)18-9-3-4-10(15)11(16)6-9/h3-6H,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.182 g/mol  logS: -4.94009  SlogP: 3.804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169954  Sterimol/B1: 2.46854  Sterimol/B2: 2.96018  Sterimol/B3: 3.25068
  Sterimol/B4: 6.7172  Sterimol/L: 17.8757 
 
 Surface and Volume Properties
  Accessible surface: 554.615  Positive charged surface: 254.805  Negative charged surface: 299.81  Volume: 281.625
  Hydrophobic surface: 429.881  Hydrophilic surface: 124.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.