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NCID-ZINC04722222

 MMsINC code: MMs02397501
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(CN(\N=C/C=C/c2oc([N+](=O)[O-])cc2)C1=O)CN(C)C
InChI:   InChI=1/C13H16N4O5/c1-15(2)8-11-9-16(13(18)22-11)14-7-3-4-10-5-6-12(21-10)17(19)20/h3-7,11H,8-9H2,1-2H3/b4-3+,14-7-/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -3.14669  SlogP: 1.5692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397718  Sterimol/B1: 3.14735  Sterimol/B2: 4.11153  Sterimol/B3: 5.40434
  Sterimol/B4: 5.91387  Sterimol/L: 15.6348 
 
 Surface and Volume Properties
  Accessible surface: 559.578  Positive charged surface: 349.357  Negative charged surface: 210.221  Volume: 273.875
  Hydrophobic surface: 353.9  Hydrophilic surface: 205.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02397502
NCID-ZINC04722222