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PUBCHEM-ZINC04556661

 MMsINC code: MMs03133580
Type: Neutral
Formula: C10H19N3O4
SMILES:   OC(=O)C(NC(=O)C(N)CC(C)C)CC(=O)N
InChI:   InChI=1/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.279 g/mol  logS: -1.17021  SlogP: -1.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107064  Sterimol/B1: 1.969  Sterimol/B2: 4.771  Sterimol/B3: 4.78068
  Sterimol/B4: 5.05188  Sterimol/L: 12.913 
 
 Surface and Volume Properties
  Accessible surface: 479.697  Positive charged surface: 332.212  Negative charged surface: 147.484  Volume: 229.875
  Hydrophobic surface: 174.363  Hydrophilic surface: 305.334
 
 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.