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NCID-ZINC04722200

 MMsINC code: MMs02397471
Type: Neutral
Formula: C12H15N3O5
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CCCC
InChI:   InChI=1/C12H15N3O5/c1-2-3-4-10-8-14(12(16)20-10)13-7-9-5-6-11(19-9)15(17)18/h5-7,10H,2-4,8H2,1H3/b13-7-/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -4.3024  SlogP: 2.5327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781452  Sterimol/B1: 3.32343  Sterimol/B2: 3.847  Sterimol/B3: 4.81732
  Sterimol/B4: 5.72271  Sterimol/L: 13.3821 
 
 Surface and Volume Properties
  Accessible surface: 469.695  Positive charged surface: 293.802  Negative charged surface: 175.893  Volume: 249.5
  Hydrophobic surface: 292.692  Hydrophilic surface: 177.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.