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AURORAFEINCHEMIE-ZINC06744298

 MMsINC code: MMs00480829
Type: Neutral
Formula: C11H17N3O
SMILES:   O\N=C(/CCCCCN)\c1ncccc1
InChI:   InChI=1/C11H17N3O/c12-8-4-1-2-7-11(14-15)10-6-3-5-9-13-10/h3,5-6,9,15H,1-2,4,7-8,12H2/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -0.57838  SlogP: 1.779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187026  Sterimol/B1: 2.29824  Sterimol/B2: 2.54529  Sterimol/B3: 2.57987
  Sterimol/B4: 6.7858  Sterimol/L: 15.9624 
 
 Surface and Volume Properties
  Accessible surface: 463.82  Positive charged surface: 355.979  Negative charged surface: 107.841  Volume: 217
  Hydrophobic surface: 317.699  Hydrophilic surface: 146.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480830
AURORAFEINCHEMIE-ZINC06744298