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ASINEX-ZINC02974825

 MMsINC code: MMs00282533
Type: Neutral
Formula: C13H17N3O2
SMILES:   O=C1CCCC(=O)C1\C=N\CCCn1ccnc1
InChI:   InChI=1/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-11H,1-5,7H2/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -0.74583  SlogP: 1.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473478  Sterimol/B1: 2.39739  Sterimol/B2: 2.98705  Sterimol/B3: 4.07469
  Sterimol/B4: 5.09896  Sterimol/L: 16.2198 
 
 Surface and Volume Properties
  Accessible surface: 504.851  Positive charged surface: 367.135  Negative charged surface: 137.716  Volume: 245.625
  Hydrophobic surface: 379.728  Hydrophilic surface: 125.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00282534
ASINEX-ZINC02974825


MMs00282535
ASINEX-ZINC02974825