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KEYORGANICS-ZINC02243979

MMsINC code: MMs02109987

Type: Neutral
Formula: C11H10N6
SMILES:   n1c-2nncc-2c(n(Nc2ccccc2)c1)N
InChI:   InChI=1/C11H10N6/c12-10-9-6-14-15-11(9)13-7-17(10)16-8-4-2-1-3-5-8/h1-7,16H,12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.243 g/mol  logS: -2.78226  SlogP: 1.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119539  Sterimol/B1: 2.29392  Sterimol/B2: 3.00199  Sterimol/B3: 4.40856
  Sterimol/B4: 4.5358  Sterimol/L: 13.2273 
 
 Surface and Volume Properties
  Accessible surface: 423.139  Positive charged surface: 273.314  Negative charged surface: 144.028  Volume: 206.25
  Hydrophobic surface: 313.516  Hydrophilic surface: 109.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.