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CHEMBLOCK-ZINC04728211

 MMsINC code: MMs00575142
Type: Neutral
Formula: C15H20N4O4
SMILES:   O(CC)c1cc(ccc1OCCCC)-c1nn(nn1)CC(O)=O
InChI:   InChI=1/C15H20N4O4/c1-3-5-8-23-12-7-6-11(9-13(12)22-4-2)15-16-18-19(17-15)10-14(20)21/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=58.2063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.349 g/mol  logS: -3.38314  SlogP: 2.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025736  Sterimol/B1: 2.45013  Sterimol/B2: 2.83546  Sterimol/B3: 3.31166
  Sterimol/B4: 9.3612  Sterimol/L: 18.5009 
 
 Surface and Volume Properties
  Accessible surface: 616.216  Positive charged surface: 408.956  Negative charged surface: 207.26  Volume: 301.25
  Hydrophobic surface: 399.018  Hydrophilic surface: 217.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00575143
CHEMBLOCK-ZINC04728211