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CHEMBLOCK-ZINC04619569

 MMsINC code: MMs00562817
Type: Neutral
Formula: C14H11Cl2N5O3
SMILES:   Clc1cc(NC(=O)Cn2c3c(nc2)N(C)C(=O)NC3=O)ccc1Cl
InChI:   InChI=1/C14H11Cl2N5O3/c1-20-12-11(13(23)19-14(20)24)21(6-17-12)5-10(22)18-7-2-3-8(15)9(16)4-7/h2-4,6H,5H2,1H3,(H,18,22)(H,19,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.18 g/mol  logS: -4.25933  SlogP: 2.3946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119137  Sterimol/B1: 3.1169  Sterimol/B2: 3.73631  Sterimol/B3: 4.98151
  Sterimol/B4: 5.11808  Sterimol/L: 16.493 
 
 Surface and Volume Properties
  Accessible surface: 564.322  Positive charged surface: 306.755  Negative charged surface: 257.568  Volume: 293.125
  Hydrophobic surface: 391.969  Hydrophilic surface: 172.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.