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NCID-ZINC01624588

 MMsINC code: MMs02271583
Type: Neutral
Formula: C11H12Cl2N6O
SMILES:   Clc1ccc(Cl)cc1NC(=O)CCc1nnc(n1N)N
InChI:   InChI=1/C11H12Cl2N6O/c12-6-1-2-7(13)8(5-6)16-10(20)4-3-9-17-18-11(14)19(9)15/h1-2,5H,3-4,15H2,(H2,14,18)(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.164 g/mol  logS: -3.49971  SlogP: 1.45217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395747  Sterimol/B1: 3.19217  Sterimol/B2: 3.51922  Sterimol/B3: 4.69727
  Sterimol/B4: 5.22468  Sterimol/L: 16.5824 
 
 Surface and Volume Properties
  Accessible surface: 525.805  Positive charged surface: 258.67  Negative charged surface: 267.135  Volume: 258
  Hydrophobic surface: 314.898  Hydrophilic surface: 210.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.