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PUBCHEM-ZINC05966506

 MMsINC code: MMs03466293
Type: Neutral
Formula: C13H19N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CCN1CCN(CC1)C
InChI:   InChI=1/C13H19N5O4/c1-16-6-8-17(9-7-16)5-4-12(19)15-14-10-11-2-3-13(22-11)18(20)21/h2-3,10H,4-9H2,1H3,(H,15,19)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -2.44985  SlogP: 0.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177826  Sterimol/B1: 2.90764  Sterimol/B2: 3.35584  Sterimol/B3: 3.58015
  Sterimol/B4: 5.20046  Sterimol/L: 20.2889 
 
 Surface and Volume Properties
  Accessible surface: 584.518  Positive charged surface: 404.358  Negative charged surface: 180.16  Volume: 281.75
  Hydrophobic surface: 378.826  Hydrophilic surface: 205.692
 
 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


MMs03466294
PUBCHEM-ZINC05966506