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SPECS-ZINC00667724

 MMsINC code: MMs03933286
Type: Neutral
Formula: C21H15Cl2N5O2
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C21H15Cl2N5O2/c1-12-17(20(28-30-12)18-15(22)8-5-9-16(18)23)21(29)27-25-11-14-10-24-26-19(14)13-6-3-2-4-7-13/h2-11H,1H3,(H,24,26)(H,27,29)/b25-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.29 g/mol  logS: -7.19287  SlogP: 5.11082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311917  Sterimol/B1: 2.37713  Sterimol/B2: 4.15722  Sterimol/B3: 6.67199
  Sterimol/B4: 9.84236  Sterimol/L: 14.235 
 
 Surface and Volume Properties
  Accessible surface: 646.105  Positive charged surface: 308.853  Negative charged surface: 337.251  Volume: 379.875
  Hydrophobic surface: 496.545  Hydrophilic surface: 149.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.