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NCID-ZINC01592158

 MMsINC code: MMs02246731
Type: Tautomer
Formula: C10H13N3
SMILES:   N1CCN=C1Cc1ccc(N)cc1
InChI:   InChI=1/C10H13N3/c11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h1-4H,5-7,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.55697  SlogP: 0.81297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137871  Sterimol/B1: 2.42174  Sterimol/B2: 3.03166  Sterimol/B3: 4.31596
  Sterimol/B4: 4.82498  Sterimol/L: 12.3133 
 
 Surface and Volume Properties
  Accessible surface: 395.963  Positive charged surface: 314.015  Negative charged surface: 81.9485  Volume: 180.625
  Hydrophobic surface: 277.701  Hydrophilic surface: 118.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02246730
NCID-ZINC01592158