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ASINEX-ZINC04298802

 MMsINC code: MMs00323426
Type: Neutral
Formula: C11H13N3O
SMILES:   o1nc(CNCc2ccccc2)c(n1)C
InChI:   InChI=1/C11H13N3O/c1-9-11(14-15-13-9)8-12-7-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.99876  SlogP: 2.20062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976655  Sterimol/B1: 2.4008  Sterimol/B2: 3.47268  Sterimol/B3: 3.48399
  Sterimol/B4: 5.48446  Sterimol/L: 13.1068 
 
 Surface and Volume Properties
  Accessible surface: 431.088  Positive charged surface: 259.711  Negative charged surface: 171.377  Volume: 202.625
  Hydrophobic surface: 322.772  Hydrophilic surface: 108.316
 
 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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Ions/Tautomers related molecules


MMs00323427
ASINEX-ZINC04298802