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NCID-ZINC05766347

 MMsINC code: MMs02496825
Type: Neutral
Formula: C19H23N3O10
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cc(O)c2c1N=C(OC)N(C)C2=
O
InChI:   InChI=1/C19H23N3O10/c1-8(23)30-12-7-29-18(15(32-10(3)25)14(12)31-9(2)24)22-6-11(26)13-16(22)20-19(28-5)21(4)17(13)27/h6,12,14-15,18,26H,7H2,1-5H3/t12-,14+,15+,18-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.404 g/mol  logS: -1.86762  SlogP: 0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163762  Sterimol/B1: 2.63544  Sterimol/B2: 5.30796  Sterimol/B3: 6.36226
  Sterimol/B4: 6.78842  Sterimol/L: 17.1474 
 
 Surface and Volume Properties
  Accessible surface: 692.314  Positive charged surface: 491.72  Negative charged surface: 200.594  Volume: 385.75
  Hydrophobic surface: 500.612  Hydrophilic surface: 191.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.