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VITASM-ZINC04575416

 MMsINC code: MMs03953055
Type: Neutral
Formula: C15H18N4O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1N=[N+]=[N-]
InChI:   InChI=1/C15H18N4O5/c1-8(20)17-11-12(21)13-10(23-14(11)18-19-16)7-22-15(24-13)9-5-3-2-4-6-9/h2-6,10-15,21H,7H2,1H3,(H,17,20)/t10-,11-,12-,13-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.332 g/mol  logS: -1.98901  SlogP: 1.0969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11256  Sterimol/B1: 3.24556  Sterimol/B2: 3.29386  Sterimol/B3: 4.21637
  Sterimol/B4: 6.74002  Sterimol/L: 14.4622 
 
 Surface and Volume Properties
  Accessible surface: 536.721  Positive charged surface: 308.26  Negative charged surface: 228.461  Volume: 290.625
  Hydrophobic surface: 347.227  Hydrophilic surface: 189.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.