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PUBCHEM-ZINC05819214

 MMsINC code: MMs03398336
Type: Neutral
Formula: C15H28N4O4
SMILES:   OC1C(C(NC(=O)C)C(CC)CC)C(N=C(N)N)CC1C(O)=O
InChI:   InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=124.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.413 g/mol  logS: -1.82892  SlogP: -0.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467241  Sterimol/B1: 2.35633  Sterimol/B2: 2.67786  Sterimol/B3: 7.1038
  Sterimol/B4: 10.1332  Sterimol/L: 12.3088 
 
 Surface and Volume Properties
  Accessible surface: 537.901  Positive charged surface: 380.743  Negative charged surface: 157.157  Volume: 311.5
  Hydrophobic surface: 261.867  Hydrophilic surface: 276.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03398337
PUBCHEM-ZINC05819214