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ENAMINE-ZINC04205328

 MMsINC code: MMs01533659
Type: Neutral
Formula: C11H12N2O
SMILES:   o1c2c(nc1C1NCCC1)cccc2
InChI:   InChI=1/C11H12N2O/c1-2-6-10-8(4-1)13-11(14-10)9-5-3-7-12-9/h1-2,4,6,9,12H,3,5,7H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.13959  SlogP: 2.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076119  Sterimol/B1: 3.1634  Sterimol/B2: 3.41121  Sterimol/B3: 3.47273
  Sterimol/B4: 4.44678  Sterimol/L: 12.7926 
 
 Surface and Volume Properties
  Accessible surface: 407.266  Positive charged surface: 275.252  Negative charged surface: 132.014  Volume: 187.125
  Hydrophobic surface: 336.779  Hydrophilic surface: 70.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01533660
ENAMINE-ZINC04205328