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NCID-ZINC05849624

 MMsINC code: MMs02507529
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)=114.572 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: 0.0569731  Sterimol/B1: 3.51745  Sterimol/B2: 4.21854  Sterimol/B3: 5.68857
  Sterimol/B4: 7.43723  Sterimol/L: 16.5415 
 
 Surface and Volume Properties
  Accessible surface: 630.223  Positive charged surface: 450.697  Negative charged surface: 179.525  Volume: 339.875
  Hydrophobic surface: 461.02  Hydrophilic surface: 169.203
 
 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:


MMs02507528
NCID-ZINC05849624