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CHEMBLOCK-ZINC01432628

 MMsINC code: MMs00524552
Type: Neutral
Formula: C11H8Cl2N4O
SMILES:   Clc1cc(Cl)cc(CNc2[nH]ncc2C#N)c1O
InChI:   InChI=1/C11H8Cl2N4O/c12-8-1-6(10(18)9(13)2-8)4-15-11-7(3-14)5-16-17-11/h1-2,5,18H,4H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.118 g/mol  logS: -3.1541  SlogP: 3.17228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12997  Sterimol/B1: 2.75793  Sterimol/B2: 3.92197  Sterimol/B3: 3.9362
  Sterimol/B4: 5.8153  Sterimol/L: 13.5106 
 
 Surface and Volume Properties
  Accessible surface: 475.534  Positive charged surface: 208.559  Negative charged surface: 266.976  Volume: 232
  Hydrophobic surface: 302.865  Hydrophilic surface: 172.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.