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PUBCHEM-ZINC01674419

 MMsINC code: MMs02818530
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CC(C)C)C
InChI:   InChI=1/C11H16N4O2/c1-6(2)5-7-12-8-9(13-7)14(3)11(17)15(4)10(8)16/h6H,5H2,1-4H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.22483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -2.01882  SlogP: 1.24997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385221  Sterimol/B1: 2.68021  Sterimol/B2: 3.32391  Sterimol/B3: 3.33484
  Sterimol/B4: 5.72559  Sterimol/L: 13.7721 
 
 Surface and Volume Properties
  Accessible surface: 452.433  Positive charged surface: 351.678  Negative charged surface: 100.755  Volume: 223.125
  Hydrophobic surface: 294.705  Hydrophilic surface: 157.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.