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NCID-ZINC01640117

 MMsINC code: MMs02282200
Type: Neutral
Formula: C15H22N4O4
SMILES:   O(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(OC)=O
InChI:   InChI=1/C15H22N4O4/c1-22-13(20)12(8-5-9-18-14(16)17)19-15(21)23-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,19,21)(H4,16,17,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-9.15377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.365 g/mol  logS: -2.74008  SlogP: 0.98407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481225  Sterimol/B1: 3.02652  Sterimol/B2: 3.2298  Sterimol/B3: 3.72134
  Sterimol/B4: 10.5155  Sterimol/L: 16.6608 
 
 Surface and Volume Properties
  Accessible surface: 631.794  Positive charged surface: 441.284  Negative charged surface: 190.509  Volume: 309.75
  Hydrophobic surface: 401.881  Hydrophilic surface: 229.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02282201
NCID-ZINC01640117