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CHEMBRIDGE-ZINC04019560

 MMsINC code: MMs00759581
Type: Neutral
Formula: C13H20N6O3
SMILES:   O1CCN(CC1)CCNc1[nH]c2c(n1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.342 g/mol  logS: -1.38189  SlogP: -0.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254464  Sterimol/B1: 2.17052  Sterimol/B2: 2.96961  Sterimol/B3: 3.37677
  Sterimol/B4: 7.15945  Sterimol/L: 17.0353 
 
 Surface and Volume Properties
  Accessible surface: 549.159  Positive charged surface: 462.895  Negative charged surface: 86.2644  Volume: 280.25
  Hydrophobic surface: 380.705  Hydrophilic surface: 168.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00759582
CHEMBRIDGE-ZINC04019560