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AURORAFEINCHEMIE-ZINC03956947

 MMsINC code: MMs00458669
Type: Neutral
Formula: C11H16N5O7P
SMILES:   P(O)(O)(=O)COCC1OC(N2C=C(C)C(=O)NC2=O)CC1N=[N+]=[N-]
InChI:   InChI=1/C11H16N5O7P/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(23-9)4-22-5-24(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,13,17,18)(H2,19,20,21)/t7-,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.58141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.251 g/mol  logS: -0.04273  SlogP: -0.6825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813936  Sterimol/B1: 2.16216  Sterimol/B2: 4.11554  Sterimol/B3: 4.32353
  Sterimol/B4: 8.44195  Sterimol/L: 16.3008 
 
 Surface and Volume Properties
  Accessible surface: 573.449  Positive charged surface: 319.146  Negative charged surface: 254.303  Volume: 283.75
  Hydrophobic surface: 239.254  Hydrophilic surface: 334.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.