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CHEMSTAR-ZINC04091828

 MMsINC code: MMs01102148
Type: Neutral
Formula: C20H19N5O4
SMILES:   OC(=O)c1cc(C)c(-n2c(C)c(cc2C)\C=N\Nc2ncc([N+](=O)[O-])cc2)cc
1
InChI:   InChI=1/C20H19N5O4/c1-12-8-15(20(26)27)4-6-18(12)24-13(2)9-16(14(24)3)10-22-23-19-7-5-17(11-21-19)25(28)29/h4-11H,1-3H3,(H,21,23)(H,26,27)/b22-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -3.768  SlogP: 3.84996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604685  Sterimol/B1: 2.23437  Sterimol/B2: 5.42673  Sterimol/B3: 6.09055
  Sterimol/B4: 6.12636  Sterimol/L: 18.6206 
 
 Surface and Volume Properties
  Accessible surface: 652.318  Positive charged surface: 375.265  Negative charged surface: 277.054  Volume: 362.625
  Hydrophobic surface: 413.122  Hydrophilic surface: 239.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01102149
CHEMSTAR-ZINC04091828