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PUBCHEM-ZINC06095256

 MMsINC code: MMs03541315
Type: Neutral
Formula: C19H16Cl2N6O
SMILES:   Clc1ccccc1C1=NCc2nc(nn2-c2c1cc(Cl)cc2)C(=O)NCCN
InChI:   InChI=1/C19H16Cl2N6O/c20-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)21)24-10-16-25-18(26-27(15)16)19(28)23-8-7-22/h1-6,9H,7-8,10,22H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.284 g/mol  logS: -4.96094  SlogP: 2.88  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740413  Sterimol/B1: 2.26535  Sterimol/B2: 4.03417  Sterimol/B3: 4.71639
  Sterimol/B4: 8.74654  Sterimol/L: 17.8231 
 
 Surface and Volume Properties
  Accessible surface: 652.964  Positive charged surface: 361.561  Negative charged surface: 291.403  Volume: 356.75
  Hydrophobic surface: 476.334  Hydrophilic surface: 176.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03541316
PUBCHEM-ZINC06095256