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NCID-ZINC05368692

 MMsINC code: MMs02455000
Type: Neutral
Formula: C12H21N3O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)C=[N+]=[N-])CC(C)C
InChI:   InChI=1/C12H21N3O3/c1-8(2)6-9(10(16)7-14-13)15-11(17)18-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -2.96635  SlogP: 1.7955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107802  Sterimol/B1: 2.35091  Sterimol/B2: 2.51272  Sterimol/B3: 4.20851
  Sterimol/B4: 7.94425  Sterimol/L: 13.7798 
 
 Surface and Volume Properties
  Accessible surface: 505.294  Positive charged surface: 295.174  Negative charged surface: 210.12  Volume: 252.25
  Hydrophobic surface: 279.658  Hydrophilic surface: 225.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.