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NANOSIN-ZINC04750700

 MMsINC code: MMs02211798
Type: Tautomer
Formula: C12H12N4
SMILES:   n1cc(\N=C\c2ccccc2)c(N)cc1N
InChI:   InChI=1/C12H12N4/c13-10-6-12(14)16-8-11(10)15-7-9-4-2-1-3-5-9/h1-8H,(H4,13,14,16)/b15-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -1.8045  SlogP: 1.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304665  Sterimol/B1: 2.62597  Sterimol/B2: 2.88227  Sterimol/B3: 3.73475
  Sterimol/B4: 4.07088  Sterimol/L: 14.879 
 
 Surface and Volume Properties
  Accessible surface: 442.827  Positive charged surface: 299.756  Negative charged surface: 143.071  Volume: 211.125
  Hydrophobic surface: 283.615  Hydrophilic surface: 159.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02211797
NANOSIN-ZINC04750700