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PUBCHEM-ZINC06228531

 MMsINC code: MMs03623574
Type: Neutral
Formula: C11H16N2O
SMILES:   O=C(CCCCNC)c1cccnc1
InChI:   InChI=1/C11H16N2O/c1-12-7-3-2-6-11(14)10-5-4-8-13-9-10/h4-5,8-9,12H,2-3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.262 g/mol  logS: -0.48405  SlogP: 1.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185221  Sterimol/B1: 2.39341  Sterimol/B2: 2.45491  Sterimol/B3: 3.5281
  Sterimol/B4: 3.6015  Sterimol/L: 16.0731 
 
 Surface and Volume Properties
  Accessible surface: 443.053  Positive charged surface: 353.595  Negative charged surface: 89.4573  Volume: 206.5
  Hydrophobic surface: 369.89  Hydrophilic surface: 73.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03623575
PUBCHEM-ZINC06228531