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ASINEX-ZINC04384379

 MMsINC code: MMs00329064
Type: Neutral
Formula: C8H12N2O2
SMILES:   OC(=O)CCCn1ccnc1C
InChI:   InChI=1/C8H12N2O2/c1-7-9-4-6-10(7)5-2-3-8(11)12/h4,6H,2-3,5H2,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.95432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: 0.04507  SlogP: 1.32272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107937  Sterimol/B1: 2.07892  Sterimol/B2: 3.08447  Sterimol/B3: 3.40051
  Sterimol/B4: 6.13584  Sterimol/L: 12.1947 
 
 Surface and Volume Properties
  Accessible surface: 378.365  Positive charged surface: 261.329  Negative charged surface: 117.036  Volume: 167.125
  Hydrophobic surface: 242.881  Hydrophilic surface: 135.484
 
 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


MMs00329065
ASINEX-ZINC04384379