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NCID-ZINC01857646

 MMsINC code: MMs02372612
Type: Neutral
Formula: C19H16N4O5
SMILES:   O1C(CO)C(O)CC1N1c2nc3c(nc2C(=O)NC1=O)c1c(cc3)cccc1
InChI:   InChI=1/C19H16N4O5/c24-8-13-12(25)7-14(28-13)23-17-16(18(26)22-19(23)27)21-15-10-4-2-1-3-9(10)5-6-11(15)20-17/h1-6,12-14,24-25H,7-8H2,(H,22,26,27)/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=121.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.36 g/mol  logS: -3.44207  SlogP: 0.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370941  Sterimol/B1: 2.75511  Sterimol/B2: 4.25159  Sterimol/B3: 4.50667
  Sterimol/B4: 5.9514  Sterimol/L: 17.6291 
 
 Surface and Volume Properties
  Accessible surface: 574.296  Positive charged surface: 368.399  Negative charged surface: 195.37  Volume: 323.5
  Hydrophobic surface: 331.945  Hydrophilic surface: 242.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.