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NCID-ZINC01605422

 MMsINC code: MMs02257626
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(=NN(CN2CCCCCC2)C1=O)c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H16N4O5/c18-13-16(9-15-7-3-1-2-4-8-15)14-12(22-13)10-5-6-11(21-10)17(19)20/h5-6H,1-4,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -3.97726  SlogP: 2.1351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118102  Sterimol/B1: 3.28551  Sterimol/B2: 4.30625  Sterimol/B3: 4.60466
  Sterimol/B4: 6.05732  Sterimol/L: 14.9259 
 
 Surface and Volume Properties
  Accessible surface: 530.199  Positive charged surface: 307.882  Negative charged surface: 222.317  Volume: 266.625
  Hydrophobic surface: 328.99  Hydrophilic surface: 201.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.