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NCID-ZINC04521172

MMsINC code: MMs02388926

Type: Neutral
Formula: C9H11N5O5
SMILES:   O1C(CO)C(O)C(N=[N+]=[N-])C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.217 g/mol  logS: -0.24031  SlogP: -1.1911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135298  Sterimol/B1: 2.45196  Sterimol/B2: 3.00372  Sterimol/B3: 4.31563
  Sterimol/B4: 7.91718  Sterimol/L: 11.3721 
 
 Surface and Volume Properties
  Accessible surface: 433.434  Positive charged surface: 235.672  Negative charged surface: 197.761  Volume: 210.125
  Hydrophobic surface: 148.263  Hydrophilic surface: 285.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.