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NCID-ZINC01575555

 MMsINC code: MMs02234355
Type: Neutral
Formula: C7H13N3O4
SMILES:   OC(=O)C(NC(=O)C(N)C)CC(=O)N
InChI:   InChI=1/C7H13N3O4/c1-3(8)6(12)10-4(7(13)14)2-5(9)11/h3-4H,2,8H2,1H3,(H2,9,11)(H,10,12)(H,13,14)/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.198 g/mol  logS: 0.062  SlogP: -2.2216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951378  Sterimol/B1: 2.41  Sterimol/B2: 3.41076  Sterimol/B3: 3.45789
  Sterimol/B4: 6.31828  Sterimol/L: 10.8726 
 
 Surface and Volume Properties
  Accessible surface: 394.16  Positive charged surface: 264.441  Negative charged surface: 129.719  Volume: 178.75
  Hydrophobic surface: 103.542  Hydrophilic surface: 290.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.