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BACHEM-ZINC02561137

 MMsINC code: MMs00484218
Type: Neutral
Formula: C9H17N3O4
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CC(=O)N
InChI:   InChI=1/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.252 g/mol  logS: -0.34154  SlogP: -1.5855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109475  Sterimol/B1: 2.20508  Sterimol/B2: 3.37323  Sterimol/B3: 4.62059
  Sterimol/B4: 6.09284  Sterimol/L: 12.0942 
 
 Surface and Volume Properties
  Accessible surface: 437.705  Positive charged surface: 296.869  Negative charged surface: 140.837  Volume: 213.875
  Hydrophobic surface: 146.945  Hydrophilic surface: 290.76
 
 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.