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CHEMDIV-ZINC06738765

 MMsINC code: MMs01007105
Type: Ionized
Formula: C13H16N3O4-
SMILES:   o1c2ncnc(NCCCOCC)c2c(C(=O)[O-])c1C
InChI:   InChI=1/C13H17N3O4/c1-3-19-6-4-5-14-11-10-9(13(17)18)8(2)20-12(10)16-7-15-11/h7H,3-6H2,1-2H3,(H,17,18)(H,14,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.94242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.82015  SlogP: 0.73322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148297  Sterimol/B1: 2.37584  Sterimol/B2: 2.37922  Sterimol/B3: 3.72745
  Sterimol/B4: 6.9673  Sterimol/L: 17.3939 
 
 Surface and Volume Properties
  Accessible surface: 523.086  Positive charged surface: 368.952  Negative charged surface: 148.727  Volume: 257
  Hydrophobic surface: 322.651  Hydrophilic surface: 200.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01007104
CHEMDIV-ZINC06738765