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CHEMDIV-ZINC00485873

 MMsINC code: MMs00853957
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C1N(CCCN(C)C)C(=O)N(c2nc[nH]c12)C
InChI:   InChI=1/C11H17N5O2/c1-14(2)5-4-6-16-10(17)8-9(13-7-12-8)15(3)11(16)18/h7H,4-6H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -0.89398  SlogP: 0.3734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06941  Sterimol/B1: 2.20843  Sterimol/B2: 3.30998  Sterimol/B3: 3.62114
  Sterimol/B4: 6.87485  Sterimol/L: 14.7009 
 
 Surface and Volume Properties
  Accessible surface: 475.029  Positive charged surface: 404.358  Negative charged surface: 70.6704  Volume: 238
  Hydrophobic surface: 352.839  Hydrophilic surface: 122.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00853958
CHEMDIV-ZINC00485873