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PUBCHEM-ZINC03160775

 MMsINC code: MMs03003361
Type: Neutral
Formula: C11H17N3O
SMILES:   O=C(NCCCN(C)C)c1cccnc1
InChI:   InChI=1/C11H17N3O/c1-14(2)8-4-7-13-11(15)10-5-3-6-12-9-10/h3,5-6,9H,4,7-8H2,1-2H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -0.37253  SlogP: 0.7631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260357  Sterimol/B1: 2.24076  Sterimol/B2: 2.44522  Sterimol/B3: 3.46105
  Sterimol/B4: 5.2067  Sterimol/L: 15.673 
 
 Surface and Volume Properties
  Accessible surface: 454.514  Positive charged surface: 371.959  Negative charged surface: 82.5543  Volume: 216.875
  Hydrophobic surface: 390.295  Hydrophilic surface: 64.219
 
 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


MMs03003362
PUBCHEM-ZINC03160775