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CHEMBLOCK-ZINC04623153

MMsINC code: MMs00563533

Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CCC=1C(=O)NC(=NC=1C)N)c1cc(ccc1)C
InChI:   InChI=1/C14H17N3O2/c1-9-4-3-5-11(8-9)19-7-6-12-10(2)16-14(15)17-13(12)18/h3-5,8H,6-7H2,1-2H3,(H3,15,16,17,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -3.13012  SlogP: 1.48242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722738  Sterimol/B1: 3.65899  Sterimol/B2: 4.07738  Sterimol/B3: 4.0836
  Sterimol/B4: 4.39364  Sterimol/L: 16.3204 
 
 Surface and Volume Properties
  Accessible surface: 514.254  Positive charged surface: 330.183  Negative charged surface: 184.071  Volume: 253.75
  Hydrophobic surface: 350.456  Hydrophilic surface: 163.798
 
 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: no related molecules available.