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NCID-ZINC05202762

 MMsINC code: MMs02448292
Type: Neutral
Formula: C12H17N3O4
SMILES:   O=C1NC(=O)NC(C)=C1\C=C/C(=O)NC(CC)CO
InChI:   InChI=1/C12H17N3O4/c1-3-8(6-16)14-10(17)5-4-9-7(2)13-12(19)15-11(9)18/h4-5,8,16H,3,6H2,1-2H3,(H,14,17)(H2,13,15,18,19)/b5-4-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -1.73363  SlogP: -0.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177287  Sterimol/B1: 2.89609  Sterimol/B2: 3.56161  Sterimol/B3: 4.62383
  Sterimol/B4: 6.06519  Sterimol/L: 12.2968 
 
 Surface and Volume Properties
  Accessible surface: 491.707  Positive charged surface: 336.001  Negative charged surface: 155.706  Volume: 245.25
  Hydrophobic surface: 270.925  Hydrophilic surface: 220.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.