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PUBCHEM-ZINC05647651

MMsINC code: MMs03334461

Type: Ionized
Formula: C11H13N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2c(nc1)NC(=O)CNC2=O
InChI:   InChI=1/C11H13N4O6/c16-2-4-7(18)8(19)11(21-4)15-3-13-9-6(15)10(20)12-1-5(17)14-9/h3-4,7-8,11,16,18H,1-2H2,(H,12,20)(H,14,17)/q-1/t4-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.247 g/mol  logS: -0.48046  SlogP: -2.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833378  Sterimol/B1: 2.26847  Sterimol/B2: 3.0716  Sterimol/B3: 3.97648
  Sterimol/B4: 6.21353  Sterimol/L: 14.3485 
 
 Surface and Volume Properties
  Accessible surface: 465.623  Positive charged surface: 302.292  Negative charged surface: 163.332  Volume: 237.5
  Hydrophobic surface: 175.711  Hydrophilic surface: 289.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs03334460
PUBCHEM-ZINC05647651