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PUBCHEM-ZINC03833956

 MMsINC code: MMs03077524
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)=58.0193 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: 0.370465  Sterimol/B1: 2.52454  Sterimol/B2: 4.93471  Sterimol/B3: 5.85401
  Sterimol/B4: 6.7858  Sterimol/L: 12.2639 
 
 Surface and Volume Properties
  Accessible surface: 538.647  Positive charged surface: 391.067  Negative charged surface: 147.579  Volume: 314.5
  Hydrophobic surface: 274.118  Hydrophilic surface: 264.529
 
 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: no related molecules available.