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PUBCHEM-ZINC05412419

 MMsINC code: MMs03260803
Type: Neutral
Formula: C12H10Cl2N4
SMILES:   Clc1c(N\N=C(/C)\c2ccccc2)cnnc1Cl
InChI:   InChI=1/C12H10Cl2N4/c1-8(9-5-3-2-4-6-9)16-17-10-7-15-18-12(14)11(10)13/h2-7H,1H3,(H,17,18)/b16-8-

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Potential Energy
Epot(MMFF94)=94.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.146 g/mol  logS: -3.82759  SlogP: 3.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469259  Sterimol/B1: 2.20807  Sterimol/B2: 2.7216  Sterimol/B3: 2.87648
  Sterimol/B4: 7.38386  Sterimol/L: 13.4593 
 
 Surface and Volume Properties
  Accessible surface: 468.015  Positive charged surface: 211.885  Negative charged surface: 256.129  Volume: 240.375
  Hydrophobic surface: 400.784  Hydrophilic surface: 67.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.