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PUBCHEM-ZINC06381053

 MMsINC code: MMs03695265
Type: Neutral
Formula: C13H17N3O
SMILES:   O=C1N2c3c(CNCC2CCC)cccc3N1
InChI:   InChI=1/C13H17N3O/c1-2-4-10-8-14-7-9-5-3-6-11-12(9)16(10)13(17)15-11/h3,5-6,10,14H,2,4,7-8H2,1H3,(H,15,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.4341  SlogP: 2.5768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521102  Sterimol/B1: 2.84468  Sterimol/B2: 3.08726  Sterimol/B3: 4.41513
  Sterimol/B4: 4.95705  Sterimol/L: 13.8171 
 
 Surface and Volume Properties
  Accessible surface: 431.954  Positive charged surface: 312.474  Negative charged surface: 119.479  Volume: 227.625
  Hydrophobic surface: 305.613  Hydrophilic surface: 126.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03695266
PUBCHEM-ZINC06381053