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IFLAB-ZINC00200914

MMsINC code: MMs01977220

Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NC(C)c1[nH]c2c(n1)cccc2)C(C)(C)C
InChI:   InChI=1/C14H19N3O/c1-9(15-13(18)14(2,3)4)12-16-10-7-5-6-8-11(10)17-12/h5-9H,1-4H3,(H,15,18)(H,16,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=29.8111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.72241  SlogP: 2.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821339  Sterimol/B1: 2.25982  Sterimol/B2: 2.42647  Sterimol/B3: 4.56521
  Sterimol/B4: 6.42726  Sterimol/L: 15.0753 
 
 Surface and Volume Properties
  Accessible surface: 496.854  Positive charged surface: 316.219  Negative charged surface: 180.635  Volume: 252
  Hydrophobic surface: 366.52  Hydrophilic surface: 130.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.