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PUBCHEM-ZINC05691152

 MMsINC code: MMs03350834
Type: Neutral
Formula: C21H23N5O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc2nc(n(c2cc1)C)CN1CCCC1
InChI:   InChI=1/C21H23N5O4/c1-24-17-7-6-15(12-16(17)23-20(24)13-25-9-3-4-10-25)22-21(27)14-5-8-19(30-2)18(11-14)26(28)29/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=115.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -4.76484  SlogP: 3.9638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242676  Sterimol/B1: 2.60758  Sterimol/B2: 3.71364  Sterimol/B3: 3.96244
  Sterimol/B4: 6.5478  Sterimol/L: 21.6739 
 
 Surface and Volume Properties
  Accessible surface: 681.195  Positive charged surface: 452.447  Negative charged surface: 228.748  Volume: 379.25
  Hydrophobic surface: 528.26  Hydrophilic surface: 152.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03350835
PUBCHEM-ZINC05691152