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SIAL-ZINC05274092

 MMsINC code: MMs03927505
Type: Neutral
Formula: C10H19N3O4
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CCC(=O)N
InChI:   InChI=1/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -0.54331  SlogP: -1.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107446  Sterimol/B1: 2.55722  Sterimol/B2: 3.65354  Sterimol/B3: 4.16198
  Sterimol/B4: 7.04504  Sterimol/L: 12.2828 
 
 Surface and Volume Properties
  Accessible surface: 474.112  Positive charged surface: 322.781  Negative charged surface: 151.33  Volume: 232.125
  Hydrophobic surface: 163.799  Hydrophilic surface: 310.313
 
 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.