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NCID-ZINC05492588

 MMsINC code: MMs02466059
Type: Neutral
Formula: C19H24N4O3
SMILES:   Oc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(C)c(cc1C)CN(CC)CC
InChI:   InChI=1/C19H24N4O3/c1-5-22(6-2)12-15-11-13(3)19(24)18(14(15)4)21-20-16-7-9-17(10-8-16)23(25)26/h7-11,24H,5-6,12H2,1-4H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -4.55277  SlogP: 5.44084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694271  Sterimol/B1: 2.1921  Sterimol/B2: 4.87695  Sterimol/B3: 5.80544
  Sterimol/B4: 6.69749  Sterimol/L: 17.3487 
 
 Surface and Volume Properties
  Accessible surface: 633.999  Positive charged surface: 377.34  Negative charged surface: 256.659  Volume: 349.125
  Hydrophobic surface: 475.493  Hydrophilic surface: 158.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02466060
NCID-ZINC05492588