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PUBCHEM-ZINC05818071

 MMsINC code: MMs03397285
Type: Tautomer
Formula: C10H8Cl2N4O
SMILES:   Clc1cc(N=NC2C(=NNC2=O)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/h2-4,9H,1H3,(H,16,17)/b15-14+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.107 g/mol  logS: -3.78921  SlogP: 2.9514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762862  Sterimol/B1: 2.55727  Sterimol/B2: 3.08005  Sterimol/B3: 4.17178
  Sterimol/B4: 6.41847  Sterimol/L: 13.0689 
 
 Surface and Volume Properties
  Accessible surface: 466.159  Positive charged surface: 186.406  Negative charged surface: 279.753  Volume: 219
  Hydrophobic surface: 347  Hydrophilic surface: 119.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03397284
PUBCHEM-ZINC05818071