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CHEMBRIDGE-ZINC04600304

 MMsINC code: MMs00772673
Type: Neutral
Formula: C16H17N5O4
SMILES:   Oc1n[nH]c(C)c1C(c1c([nH]nc1O)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H17N5O4/c1-7-4-5-10(6-11(7)21(24)25)14(12-8(2)17-19-15(12)22)13-9(3)18-20-16(13)23/h4-6,14H,1-3H3,(H2,17,19,22)(H2,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -3.17845  SlogP: 2.55766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205168  Sterimol/B1: 3.5356  Sterimol/B2: 5.07657  Sterimol/B3: 5.19683
  Sterimol/B4: 5.36501  Sterimol/L: 13.094 
 
 Surface and Volume Properties
  Accessible surface: 524.568  Positive charged surface: 288.51  Negative charged surface: 236.059  Volume: 298.125
  Hydrophobic surface: 252.151  Hydrophilic surface: 272.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00772674
CHEMBRIDGE-ZINC04600304