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NCID-ZINC01699092

 MMsINC code: MMs02329300
Type: Tautomer
Formula: C11H14N6
SMILES:   n1n(c(N)c(c1)C(NNC)=N)-c1ccccc1
InChI:   InChI=1/C11H14N6/c1-14-16-10(12)9-7-15-17(11(9)13)8-5-3-2-4-6-8/h2-7,14H,13H2,1H3,(H2,12,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.275 g/mol  logS: -1.61511  SlogP: 0.50387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755797  Sterimol/B1: 2.82119  Sterimol/B2: 3.92545  Sterimol/B3: 3.97773
  Sterimol/B4: 4.61269  Sterimol/L: 14.9053 
 
 Surface and Volume Properties
  Accessible surface: 458.617  Positive charged surface: 308.102  Negative charged surface: 150.515  Volume: 226
  Hydrophobic surface: 322.925  Hydrophilic surface: 135.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02329299
NCID-ZINC01699092