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IBS-ZINC04860332

 MMsINC code: MMs01902251
Type: Neutral
Formula: C12H13ClN4
SMILES:   Clc1nnc(N\N=C(\CC)/C)c2c1cccc2
InChI:   InChI=1/C12H13ClN4/c1-3-8(2)14-16-12-10-7-5-4-6-9(10)11(13)15-17-12/h4-7H,3H2,1-2H3,(H,16,17)/b14-8-

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Potential Energy
Epot(MMFF94)=89.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.717 g/mol  logS: -3.72367  SlogP: 3.481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285399  Sterimol/B1: 2.07853  Sterimol/B2: 2.87569  Sterimol/B3: 3.36245
  Sterimol/B4: 6.77049  Sterimol/L: 13.1479 
 
 Surface and Volume Properties
  Accessible surface: 470.614  Positive charged surface: 226.285  Negative charged surface: 233.275  Volume: 232.875
  Hydrophobic surface: 371.776  Hydrophilic surface: 98.838
 
 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.