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CHEMSTAR-ZINC04091828

 MMsINC code: MMs01102149
Type: Ionized
Formula: C20H18N5O4-
SMILES:   O=C([O-])c1cc(C)c(-n2c(C)c(cc2C)\C=N\Nc2ncc([N+](=O)[O-])cc2
)cc1
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)/p-1/b22-10+

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Potential Energy
Epot(MMFF94)=118.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.395 g/mol  logS: -4.02845  SlogP: 2.51526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466733  Sterimol/B1: 2.34688  Sterimol/B2: 4.58212  Sterimol/B3: 5.56799
  Sterimol/B4: 6.68906  Sterimol/L: 19.2219 
 
 Surface and Volume Properties
  Accessible surface: 649.997  Positive charged surface: 345.03  Negative charged surface: 304.966  Volume: 360.75
  Hydrophobic surface: 413.615  Hydrophilic surface: 236.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01102148
CHEMSTAR-ZINC04091828