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NCID-ZINC05849662

 MMsINC code: MMs02507545
Type: Ionized
Formula: C18H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(nc1-c1nccnc1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H18N5O5/c1-27-11-4-2-3-10(7-11)16-21-17(12-8-19-5-6-20-12)23(22-16)18-15(26)14(25)13(9-24)28-18/h2-8,13-15,18,24-25H,9H2,1H3/q-1/t13-,14+,15-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.372 g/mol  logS: -2.38772  SlogP: 0.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684815  Sterimol/B1: 3.66393  Sterimol/B2: 3.99744  Sterimol/B3: 6.2521
  Sterimol/B4: 6.73619  Sterimol/L: 15.554 
 
 Surface and Volume Properties
  Accessible surface: 620.804  Positive charged surface: 443.004  Negative charged surface: 177.8  Volume: 342
  Hydrophobic surface: 446.811  Hydrophilic surface: 173.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 1  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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MMs02507544
NCID-ZINC05849662