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NCID-ZINC04537241

MMsINC code: MMs02390589

Type: Ionized
Formula: C11H13N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2nc(OC)ncc2nc1
InChI:   InChI=1/C11H13N4O5/c1-19-11-12-2-5-9(14-11)15(4-13-5)10-8(18)7(17)6(3-16)20-10/h2,4,6-8,10,16-17H,3H2,1H3/q-1/t6-,7+,8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.248 g/mol  logS: -1.65418  SlogP: -1.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961876  Sterimol/B1: 3.66442  Sterimol/B2: 3.73827  Sterimol/B3: 4.26115
  Sterimol/B4: 5.40454  Sterimol/L: 14.5337 
 
 Surface and Volume Properties
  Accessible surface: 468.164  Positive charged surface: 341.122  Negative charged surface: 127.042  Volume: 234.875
  Hydrophobic surface: 275.929  Hydrophilic surface: 192.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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MMs02390588
NCID-ZINC04537241