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NCID-ZINC01684400

 MMsINC code: MMs02317835
Type: Neutral
Formula: C14H18N4O5
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)CN1CCCCC1
InChI:   InChI=1/C14H18N4O5/c19-14-17(15-8-11-4-5-13(22-11)18(20)21)10-12(23-14)9-16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2/b15-8+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=100.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.321 g/mol  logS: -3.39502  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447037  Sterimol/B1: 2.50512  Sterimol/B2: 3.05658  Sterimol/B3: 3.60115
  Sterimol/B4: 5.98083  Sterimol/L: 19.356 
 
 Surface and Volume Properties
  Accessible surface: 571.573  Positive charged surface: 353.999  Negative charged surface: 217.574  Volume: 287
  Hydrophobic surface: 360.692  Hydrophilic surface: 210.881
 
 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


MMs02317836
NCID-ZINC01684400