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NCID-ZINC05065247

 MMsINC code: MMs02436667
Type: Neutral
Formula: C11H15N5O7
SMILES:   O1C(CO)C(O)C(NC(=O)N(N=O)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C11H15N5O7/c1-15(14-22)10(20)13-7-8(19)5(4-17)23-9(7)16-3-2-6(18)12-11(16)21/h2-3,5,7-9,17,19H,4H2,1H3,(H,13,20)(H,12,18,21)/t5-,7-,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.269 g/mol  logS: -0.52133  SlogP: -2.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112002  Sterimol/B1: 2.81356  Sterimol/B2: 4.37737  Sterimol/B3: 5.10324
  Sterimol/B4: 7.30075  Sterimol/L: 12.9799 
 
 Surface and Volume Properties
  Accessible surface: 520.92  Positive charged surface: 321.217  Negative charged surface: 199.702  Volume: 263.625
  Hydrophobic surface: 288.484  Hydrophilic surface: 232.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.