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NCID-ZINC05822359

 MMsINC code: MMs02502296
Type: Neutral
Formula: C19H16N4O5
SMILES:   O1C(CO)C(O)CC1N1c2nc3c(nc2C(=O)NC1=O)cc1c(c3)cccc1
InChI:   InChI=1/C19H16N4O5/c24-8-14-13(25)7-15(28-14)23-17-16(18(26)22-19(23)27)20-11-5-9-3-1-2-4-10(9)6-12(11)21-17/h1-6,13-15,24-25H,7-8H2,(H,22,26,27)/t13-,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.842 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: 0.0327872  Sterimol/B1: 2.87823  Sterimol/B2: 4.07715  Sterimol/B3: 4.40357
  Sterimol/B4: 6.79422  Sterimol/L: 17.7824 
 
 Surface and Volume Properties
  Accessible surface: 574.496  Positive charged surface: 362.877  Negative charged surface: 203.237  Volume: 324
  Hydrophobic surface: 327.164  Hydrophilic surface: 247.332
 
 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.