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NCID-ZINC05390254

 MMsINC code: MMs02458261
Type: Ionized
Formula: C17H24N5O5+
SMILES:   O=C1N(C=Nc2c1cc([N+](=O)[O-])c(NCCC[NH+](C)C)c2)CC(OCC)=O
InChI:   InChI=1/C17H23N5O5/c1-4-27-16(23)10-21-11-19-13-9-14(18-6-5-7-20(2)3)15(22(25)26)8-12(13)17(21)24/h8-9,11,18H,4-7,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.409 g/mol  logS: -3.37908  SlogP: 0.22  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0267614  Sterimol/B1: 2.51575  Sterimol/B2: 4.10452  Sterimol/B3: 4.36701
  Sterimol/B4: 6.18758  Sterimol/L: 21.8274 
 
 Surface and Volume Properties
  Accessible surface: 678.919  Positive charged surface: 489.421  Negative charged surface: 189.499  Volume: 352.75
  Hydrophobic surface: 407.172  Hydrophilic surface: 271.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02458260
NCID-ZINC05390254