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PUBCHEM-ZINC06071444

 MMsINC code: MMs03524273
Type: Neutral
Formula: C18H19N3O5
SMILES:   Oc1c2N(C(=O)C)C(O)C3N(C=C(C3)\C=C\C(=O)N)C(=O)c2ccc1C
InChI:   InChI=1/C18H19N3O5/c1-9-3-5-12-15(16(9)24)21(10(2)22)18(26)13-7-11(4-6-14(19)23)8-20(13)17(12)25/h3-6,8,13,18,24,26H,7H2,1-2H3,(H2,19,23)/b6-4+/t13-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=129.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.366 g/mol  logS: -2.25133  SlogP: 0.52542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125317  Sterimol/B1: 2.73832  Sterimol/B2: 3.07961  Sterimol/B3: 5.94137
  Sterimol/B4: 6.10293  Sterimol/L: 17.2141 
 
 Surface and Volume Properties
  Accessible surface: 568.355  Positive charged surface: 344.011  Negative charged surface: 224.344  Volume: 319.875
  Hydrophobic surface: 340.323  Hydrophilic surface: 228.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.