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NCID-ZINC01684414

 MMsINC code: MMs02317843
Type: Neutral
Formula: C13H16N4O5
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)CN1CCCC1
InChI:   InChI=1/C13H16N4O5/c18-13-16(9-11(22-13)8-15-5-1-2-6-15)14-7-10-3-4-12(21-10)17(19)20/h3-4,7,11H,1-2,5-6,8-9H2/b14-7+/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.294 g/mol  logS: -3.19325  SlogP: 1.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265123  Sterimol/B1: 2.53687  Sterimol/B2: 3.07421  Sterimol/B3: 3.48011
  Sterimol/B4: 6.04066  Sterimol/L: 18.4596 
 
 Surface and Volume Properties
  Accessible surface: 555.193  Positive charged surface: 341.438  Negative charged surface: 213.754  Volume: 271.25
  Hydrophobic surface: 349.459  Hydrophilic surface: 205.734
 
 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


MMs02317844
NCID-ZINC01684414