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IBS-ZINC00182540

MMsINC code: MMs01731476

Type: Neutral
Formula: C17H15N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)NN1C(=Nc2c(cccc2)C1=O)C
InChI:   InChI=1/C17H15N3O3/c1-11-18-15-9-4-3-8-14(15)17(22)20(11)19-16(21)12-6-5-7-13(10-12)23-2/h3-10H,1-2H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.1408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -4.19559  SlogP: 2.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480853  Sterimol/B1: 2.22628  Sterimol/B2: 2.40638  Sterimol/B3: 4.3685
  Sterimol/B4: 6.93652  Sterimol/L: 17.711 
 
 Surface and Volume Properties
  Accessible surface: 543.34  Positive charged surface: 325.489  Negative charged surface: 217.852  Volume: 290
  Hydrophobic surface: 455.586  Hydrophilic surface: 87.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.