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CHEMBLOCK-ZINC04593397

 MMsINC code: MMs00559890
Type: Neutral
Formula: C13H22N4O3
SMILES:   O=C1NC(=O)CC1N1CCN(CC1)CC(=O)NC(C)C
InChI:   InChI=1/C13H22N4O3/c1-9(2)14-12(19)8-16-3-5-17(6-4-16)10-7-11(18)15-13(10)20/h9-10H,3-8H2,1-2H3,(H,14,19)(H,15,18,20)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.344 g/mol  logS: -0.95279  SlogP: -1.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559087  Sterimol/B1: 2.42984  Sterimol/B2: 3.05379  Sterimol/B3: 4.54984
  Sterimol/B4: 4.97955  Sterimol/L: 16.3959 
 
 Surface and Volume Properties
  Accessible surface: 525.248  Positive charged surface: 391.98  Negative charged surface: 133.269  Volume: 270.625
  Hydrophobic surface: 317.901  Hydrophilic surface: 207.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00559891
CHEMBLOCK-ZINC04593397