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NCID-ZINC05812131

 MMsINC code: MMs02501331
Type: Neutral
Formula: C14H27N5O3
SMILES:   O=C(NC(CCCNC(N)=N)C=O)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=13.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.402 g/mol  logS: -2.25909  SlogP: -0.51583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159798  Sterimol/B1: 3.57931  Sterimol/B2: 4.39964  Sterimol/B3: 5.62801
  Sterimol/B4: 6.60379  Sterimol/L: 16.1753 
 
 Surface and Volume Properties
  Accessible surface: 600.083  Positive charged surface: 424.701  Negative charged surface: 175.382  Volume: 314
  Hydrophobic surface: 305.639  Hydrophilic surface: 294.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02501332
NCID-ZINC05812131