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ENAMINE-ZINC03219031

 MMsINC code: MMs01312135
Type: Neutral
Formula: C13H15N3O4
SMILES:   O(\N=C/1\NCCCCC\1)C(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H15N3O4/c17-13(10-5-4-6-11(9-10)16(18)19)20-15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -3.48064  SlogP: 2.2287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265202  Sterimol/B1: 2.56349  Sterimol/B2: 2.91694  Sterimol/B3: 3.02426
  Sterimol/B4: 5.87143  Sterimol/L: 16.5503 
 
 Surface and Volume Properties
  Accessible surface: 500.502  Positive charged surface: 282.236  Negative charged surface: 218.266  Volume: 248.5
  Hydrophobic surface: 324.44  Hydrophilic surface: 176.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.