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PUBCHEM-ZINC05734653

 MMsINC code: MMs03364912
Type: Neutral
Formula: C13H19N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N/NC(=O)C(N1CCN(CC1)C)C
InChI:   InChI=1/C13H19N5O4/c1-10(17-7-5-16(2)6-8-17)13(19)15-14-9-11-3-4-12(22-11)18(20)21/h3-4,9-10H,5-8H2,1-2H3,(H,15,19)/b14-9-/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.326 g/mol  logS: -2.89514  SlogP: 0.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550284  Sterimol/B1: 2.41614  Sterimol/B2: 3.77582  Sterimol/B3: 4.7131
  Sterimol/B4: 5.84768  Sterimol/L: 16.4145 
 
 Surface and Volume Properties
  Accessible surface: 542.013  Positive charged surface: 369.656  Negative charged surface: 172.357  Volume: 278.75
  Hydrophobic surface: 356.745  Hydrophilic surface: 185.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03364913
PUBCHEM-ZINC05734653