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PUBCHEM-ZINC05902512

 MMsINC code: MMs03436727
Type: Neutral
Formula: C21H23N5O4
SMILES:   O1CCN(CC1)CCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C
InChI:   InChI=1/C21H23N5O4/c1-24-19-7-4-16(22-21(27)15-2-5-17(6-3-15)26(28)29)14-18(19)23-20(24)8-9-25-10-12-30-13-11-25/h2-7,14H,8-13H2,1H3,(H,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -4.51503  SlogP: 2.96767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152791  Sterimol/B1: 2.37024  Sterimol/B2: 2.83319  Sterimol/B3: 3.84061
  Sterimol/B4: 6.82909  Sterimol/L: 23.0634 
 
 Surface and Volume Properties
  Accessible surface: 687.087  Positive charged surface: 444.305  Negative charged surface: 242.782  Volume: 377.625
  Hydrophobic surface: 528.586  Hydrophilic surface: 158.501
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03436728
PUBCHEM-ZINC05902512