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PUBCHEM-ZINC05127405

 MMsINC code: MMs03206175
Type: Neutral
Formula: C14H19N3O
SMILES:   Oc1[nH]c2c(cccc2)c1\C=N\CCCN(C)C
InChI:   InChI=1/C14H19N3O/c1-17(2)9-5-8-15-10-12-11-6-3-4-7-13(11)16-14(12)18/h3-4,6-7,10,16,18H,5,8-9H2,1-2H3/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -1.82463  SlogP: 2.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525084  Sterimol/B1: 3.66413  Sterimol/B2: 3.91419  Sterimol/B3: 4.42488
  Sterimol/B4: 4.80445  Sterimol/L: 16.8057 
 
 Surface and Volume Properties
  Accessible surface: 516.836  Positive charged surface: 386.182  Negative charged surface: 125.456  Volume: 255.75
  Hydrophobic surface: 428.098  Hydrophilic surface: 88.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03206176
PUBCHEM-ZINC05127405