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NCID-ZINC01658318

 MMsINC code: MMs02296243
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C([O-])C1(NC(=O)NC)CC1C(C)C
InChI:   InChI=1/C9H16N2O3/c1-5(2)6-4-9(6,7(12)13)11-8(14)10-3/h5-6H,4H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1/t6-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.64521  SlogP: -0.92  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154294  Sterimol/B1: 2.4445  Sterimol/B2: 3.33892  Sterimol/B3: 5.28653
  Sterimol/B4: 5.4075  Sterimol/L: 12.6558 
 
 Surface and Volume Properties
  Accessible surface: 408.672  Positive charged surface: 285.65  Negative charged surface: 123.022  Volume: 195.875
  Hydrophobic surface: 229.318  Hydrophilic surface: 179.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02296242
NCID-ZINC01658318