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CHEMDIV-ZINC06738765

 MMsINC code: MMs01007104
Type: Neutral
Formula: C13H17N3O4
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)

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Potential Energy
Epot(MMFF94)=18.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -3.5597  SlogP: 2.06792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205747  Sterimol/B1: 2.86035  Sterimol/B2: 2.88157  Sterimol/B3: 3.46392
  Sterimol/B4: 7.13174  Sterimol/L: 17.307 
 
 Surface and Volume Properties
  Accessible surface: 541.835  Positive charged surface: 381.118  Negative charged surface: 154.46  Volume: 261.125
  Hydrophobic surface: 327.014  Hydrophilic surface: 214.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01007105
CHEMDIV-ZINC06738765