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CHEMSTAR-ZINC03158965

 MMsINC code: MMs01084841
Type: Ionized
Formula: C11H16N3O4-
SMILES:   O=C1N(C)C(=O)NC(NCCCCCC(=O)[O-])=C1
InChI:   InChI=1/C11H17N3O4/c1-14-9(15)7-8(13-11(14)18)12-6-4-2-3-5-10(16)17/h7,12H,2-6H2,1H3,(H,13,18)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.266 g/mol  logS: -1.17228  SlogP: -1.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149639  Sterimol/B1: 2.36993  Sterimol/B2: 2.37698  Sterimol/B3: 3.63324
  Sterimol/B4: 4.51803  Sterimol/L: 17.7226 
 
 Surface and Volume Properties
  Accessible surface: 500.302  Positive charged surface: 335.144  Negative charged surface: 165.157  Volume: 237
  Hydrophobic surface: 266.351  Hydrophilic surface: 233.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01084840
CHEMSTAR-ZINC03158965