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PUBCHEM-ZINC02752144

 MMsINC code: MMs02916893
Type: Neutral
Formula: C13H17N3O4
SMILES:   O(Cc1cnc(nc1NC(=O)\C=C(/C(O)=O)\C)C)CC
InChI:   InChI=1/C13H17N3O4/c1-4-20-7-10-6-14-9(3)15-12(10)16-11(17)5-8(2)13(18)19/h5-6H,4,7H2,1-3H3,(H,18,19)(H,14,15,16,17)/b8-5-

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Potential Energy
Epot(MMFF94)=29.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.7554  SlogP: 1.55732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019554  Sterimol/B1: 2.63214  Sterimol/B2: 3.01001  Sterimol/B3: 3.53551
  Sterimol/B4: 8.03618  Sterimol/L: 15.4447 
 
 Surface and Volume Properties
  Accessible surface: 546.124  Positive charged surface: 379.926  Negative charged surface: 166.198  Volume: 261.25
  Hydrophobic surface: 373.509  Hydrophilic surface: 172.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02916894
PUBCHEM-ZINC02752144