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ASINEX-ZINC05926166

 MMsINC code: MMs00441515
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccc(-n2nc(cc2N)C)cc1
InChI:   InChI=1/C11H13N3O/c1-8-7-11(12)14(13-8)9-3-5-10(15-2)6-4-9/h3-7H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.9347  SlogP: 1.77152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298633  Sterimol/B1: 2.54052  Sterimol/B2: 3.08459  Sterimol/B3: 3.12902
  Sterimol/B4: 5.49571  Sterimol/L: 14.5688 
 
 Surface and Volume Properties
  Accessible surface: 420.158  Positive charged surface: 275.748  Negative charged surface: 144.41  Volume: 202.25
  Hydrophobic surface: 350.038  Hydrophilic surface: 70.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.