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CHEMBRIDGE-ZINC00560831

 MMsINC code: MMs00632256
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCc1nc2c(n1C)cccc2)C(C)C
InChI:   InChI=1/C14H19N3O/c1-10(2)14(18)15-9-8-13-16-11-6-4-5-7-12(11)17(13)3/h4-7,10H,8-9H2,1-3H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.14891  SlogP: 2.24717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516838  Sterimol/B1: 2.34852  Sterimol/B2: 3.38975  Sterimol/B3: 4.6363
  Sterimol/B4: 5.26196  Sterimol/L: 16.288 
 
 Surface and Volume Properties
  Accessible surface: 510.612  Positive charged surface: 351.168  Negative charged surface: 159.444  Volume: 255.375
  Hydrophobic surface: 407.916  Hydrophilic surface: 102.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.