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NCID-ZINC05437285

 MMsINC code: MMs02461881
Type: Neutral
Formula: C11H15N5O7
SMILES:   O1C(CO)C(NC(=O)N(N=O)C)C(O)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C11H15N5O7/c1-15(14-22)10(20)13-7-5(4-17)23-9(8(7)19)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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9231 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: 0.0619769  Sterimol/B1: 2.78344  Sterimol/B2: 3.80991  Sterimol/B3: 3.89711
  Sterimol/B4: 5.37596  Sterimol/L: 15.8067 
 
 Surface and Volume Properties
  Accessible surface: 503.732  Positive charged surface: 297.701  Negative charged surface: 206.031  Volume: 262.75
  Hydrophobic surface: 261.135  Hydrophilic surface: 242.597
 
 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.