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IFLAB-ZINC04106454

 MMsINC code: MMs02016427
Type: Tautomer
Formula: C13H12N6
SMILES:   [nH]1c2ncnc(N\N=C\c3ccccc3C)c2nc1
InChI:   InChI=1/C13H12N6/c1-9-4-2-3-5-10(9)6-18-19-13-11-12(15-7-14-11)16-8-17-13/h2-8H,1H3,(H2,14,15,16,17,19)/b18-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.281 g/mol  logS: -3.87915  SlogP: 2.10732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00404109  Sterimol/B1: 2.11028  Sterimol/B2: 2.48701  Sterimol/B3: 3.11626
  Sterimol/B4: 5.79588  Sterimol/L: 15.5972 
 
 Surface and Volume Properties
  Accessible surface: 474.402  Positive charged surface: 347.434  Negative charged surface: 126.969  Volume: 239.375
  Hydrophobic surface: 322.266  Hydrophilic surface: 152.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02016426
IFLAB-ZINC04106454