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NCID-ZINC01735115

 MMsINC code: MMs02357250
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.6843 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: 0.0188678  Sterimol/B1: 1.969  Sterimol/B2: 2.63013  Sterimol/B3: 3.17449
  Sterimol/B4: 6.54514  Sterimol/L: 17.0582 
 
 Surface and Volume Properties
  Accessible surface: 494.355  Positive charged surface: 315.037  Negative charged surface: 179.319  Volume: 236.375
  Hydrophobic surface: 206.173  Hydrophilic surface: 288.182
 
 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.