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ASINEX-ZINC00274962

 MMsINC code: MMs00105681
Type: Neutral
Formula: C10H12N2O2
SMILES:   OCc1nc2c(n1CCO)cccc2
InChI:   InChI=1/C10H12N2O2/c13-6-5-12-9-4-2-1-3-8(9)11-10(12)7-14/h1-4,13-14H,5-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.218 g/mol  logS: -1.09889  SlogP: 1.0537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844465  Sterimol/B1: 2.61915  Sterimol/B2: 3.01415  Sterimol/B3: 4.13652
  Sterimol/B4: 4.74999  Sterimol/L: 10.8378 
 
 Surface and Volume Properties
  Accessible surface: 399.197  Positive charged surface: 263.863  Negative charged surface: 135.334  Volume: 185.375
  Hydrophobic surface: 256.402  Hydrophilic surface: 142.795
 
 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: no related molecules available.