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PUBCHEM-ZINC06416319

 MMsINC code: MMs03717407
Type: Neutral
Formula: C9H17N3O3
SMILES:   O=C(NC(C=O)C)C(NC(=O)C(N)C)C
InChI:   InChI=1/C9H17N3O3/c1-5(4-13)11-9(15)7(3)12-8(14)6(2)10/h4-7H,10H2,1-3H3,(H,11,15)(H,12,14)/t5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=52.8757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.253 g/mol  logS: -0.64122  SlogP: -1.4581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0814974  Sterimol/B1: 2.24464  Sterimol/B2: 3.41898  Sterimol/B3: 4.52398
  Sterimol/B4: 4.86128  Sterimol/L: 13.5884 
 
 Surface and Volume Properties
  Accessible surface: 454.447  Positive charged surface: 302.016  Negative charged surface: 152.431  Volume: 209.5
  Hydrophobic surface: 206.612  Hydrophilic surface: 247.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03717408
PUBCHEM-ZINC06416319