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CHEMBRIDGE-ZINC00199617

MMsINC code: MMs00595096

Type: Neutral
Formula: C15H17N3O2
SMILES:   O(C)c1ccc(Nc2nc(cc(C)c2C(=O)N)C)cc1
InChI:   InChI=1/C15H17N3O2/c1-9-8-10(2)17-15(13(9)14(16)19)18-11-4-6-12(20-3)7-5-11/h4-8H,1-3H3,(H2,16,19)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.14813  SlogP: 2.54954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422427  Sterimol/B1: 3.0813  Sterimol/B2: 3.59436  Sterimol/B3: 5.12616
  Sterimol/B4: 5.29115  Sterimol/L: 15.1362 
 
 Surface and Volume Properties
  Accessible surface: 520.595  Positive charged surface: 346.086  Negative charged surface: 174.509  Volume: 263.5
  Hydrophobic surface: 399.806  Hydrophilic surface: 120.789
 
 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.