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CHEMBLOCK-ZINC04722469

 MMsINC code: MMs00573779
Type: Neutral
Formula: C17H17N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(C)C3=O)CCC1
InChI:   InChI=1/C17H17N3O3/c1-19-14(21)12-11-7-4-8-20(11)17(13(12)15(19)22)9-5-2-3-6-10(9)18-16(17)23/h2-3,5-6,11-13H,4,7-8H2,1H3,(H,18,23)/t11-,12-,13+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -2.42417  SlogP: 0.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251667  Sterimol/B1: 2.34917  Sterimol/B2: 3.02765  Sterimol/B3: 4.59938
  Sterimol/B4: 8.14134  Sterimol/L: 12.1833 
 
 Surface and Volume Properties
  Accessible surface: 472.285  Positive charged surface: 312.72  Negative charged surface: 159.565  Volume: 276.375
  Hydrophobic surface: 345.851  Hydrophilic surface: 126.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.