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KEYORGANICS-ZINC01396411

 MMsINC code: MMs02103355
Type: Neutral
Formula: C11H11ClN4
SMILES:   Clc1cc(ccc1)Cc1nnc(NN)cc1
InChI:   InChI=1/C11H11ClN4/c12-9-3-1-2-8(6-9)7-10-4-5-11(14-13)16-15-10/h1-6H,7,13H2,(H,14,16)

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Potential Energy
Epot(MMFF94)=76.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.69 g/mol  logS: -2.82177  SlogP: 2.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125601  Sterimol/B1: 2.38553  Sterimol/B2: 3.12249  Sterimol/B3: 5.49811
  Sterimol/B4: 5.77714  Sterimol/L: 12.7921 
 
 Surface and Volume Properties
  Accessible surface: 447.377  Positive charged surface: 237.722  Negative charged surface: 209.655  Volume: 216.125
  Hydrophobic surface: 313.336  Hydrophilic surface: 134.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.