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PUBCHEM-ZINC05818071

 MMsINC code: MMs03397284
Type: Neutral
Formula: C10H8Cl2N4O
SMILES:   Clc1cc(N=Nc2c([nH]nc2O)C)cc(Cl)c1
InChI:   InChI=1/C10H8Cl2N4O/c1-5-9(10(17)16-13-5)15-14-8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H2,13,16,17)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.107 g/mol  logS: -3.445  SlogP: 4.14592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00874488  Sterimol/B1: 2.12974  Sterimol/B2: 2.49676  Sterimol/B3: 3.40195
  Sterimol/B4: 6.48887  Sterimol/L: 13.7342 
 
 Surface and Volume Properties
  Accessible surface: 463.402  Positive charged surface: 197.003  Negative charged surface: 266.399  Volume: 219.125
  Hydrophobic surface: 336.778  Hydrophilic surface: 126.624
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03397285
PUBCHEM-ZINC05818071