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NCID-ZINC05849639

 MMsINC code: MMs02507534
Type: Ionized
Formula: C18H18N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1nc(nc1-c1nccnc1)-c1ccc(OC)cc1
InChI:   InChI=1/C18H18N5O5/c1-27-11-4-2-10(3-5-11)16-21-17(12-8-19-6-7-20-12)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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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.332 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: 0.0680274  Sterimol/B1: 3.55257  Sterimol/B2: 4.16975  Sterimol/B3: 5.83685
  Sterimol/B4: 6.98925  Sterimol/L: 16.2911 
 
 Surface and Volume Properties
  Accessible surface: 624.691  Positive charged surface: 444.123  Negative charged surface: 180.568  Volume: 340.5
  Hydrophobic surface: 449.536  Hydrophilic surface: 175.155
 
 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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Parent related molecule:


MMs02507533
NCID-ZINC05849639