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NANOSIN-ZINC04738221

 MMsINC code: MMs02210484
Type: Neutral
Formula: C14H12Cl2N4O2
SMILES:   Clc1cncc(Cl)c1N\N=C(/C)\c1cc(C(=O)N)c(O)cc1
InChI:   InChI=1/C14H12Cl2N4O2/c1-7(8-2-3-12(21)9(4-8)14(17)22)19-20-13-10(15)5-18-6-11(13)16/h2-6,21H,1H3,(H2,17,22)(H,18,20)/b19-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.182 g/mol  logS: -3.41368  SlogP: 3.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497915  Sterimol/B1: 2.07864  Sterimol/B2: 2.10925  Sterimol/B3: 4.17574
  Sterimol/B4: 7.61036  Sterimol/L: 14.6957 
 
 Surface and Volume Properties
  Accessible surface: 521.405  Positive charged surface: 297.725  Negative charged surface: 223.68  Volume: 282.75
  Hydrophobic surface: 347.782  Hydrophilic surface: 173.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.