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APOLLO-ZINC00154251

 MMsINC code: MMs00044373
Type: Tautomer
Formula: C11H11N3
SMILES:   n1c2CCNCc2cc2c1ccnc2
InChI:   InChI=1/C11H11N3/c1-3-12-6-8-5-9-7-13-4-2-11(9)14-10(1)8/h1,3,5-6,13H,2,4,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.23 g/mol  logS: -0.79257  SlogP: 1.54187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296264  Sterimol/B1: 2.56366  Sterimol/B2: 2.62981  Sterimol/B3: 2.83358
  Sterimol/B4: 5.31841  Sterimol/L: 11.9985 
 
 Surface and Volume Properties
  Accessible surface: 374.8  Positive charged surface: 291.951  Negative charged surface: 77.3141  Volume: 182.125
  Hydrophobic surface: 301.845  Hydrophilic surface: 72.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00044372
APOLLO-ZINC00154251