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NCID-ZINC05327823

 MMsINC code: MMs02451149
Type: Neutral
Formula: C11H15N3O5
SMILES:   O=C1NC(=O)NC(C)=C1\C=C/C(=O)NCC(O)CO
InChI:   InChI=1/C11H15N3O5/c1-6-8(10(18)14-11(19)13-6)2-3-9(17)12-4-7(16)5-15/h2-3,7,15-16H,4-5H2,1H3,(H,12,17)(H2,13,14,18,19)/b3-2-/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.7548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -1.00211  SlogP: -1.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104403  Sterimol/B1: 2.51323  Sterimol/B2: 2.86871  Sterimol/B3: 5.42046
  Sterimol/B4: 6.33389  Sterimol/L: 14.1942 
 
 Surface and Volume Properties
  Accessible surface: 486.896  Positive charged surface: 326.526  Negative charged surface: 160.37  Volume: 235.75
  Hydrophobic surface: 224.31  Hydrophilic surface: 262.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.