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AURORAFEINCHEMIE-ZINC03956950

 MMsINC code: MMs00458672
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7863 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: 0.0882908  Sterimol/B1: 2.49052  Sterimol/B2: 3.5184  Sterimol/B3: 4.96342
  Sterimol/B4: 7.80931  Sterimol/L: 16.9224 
 
 Surface and Volume Properties
  Accessible surface: 570.546  Positive charged surface: 314.827  Negative charged surface: 255.719  Volume: 284
  Hydrophobic surface: 238.414  Hydrophilic surface: 332.132
 
 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.