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PUBCHEM-ZINC01674431

MMsINC code: MMs02818538

Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)CCC)C
InChI:   InChI=1/C11H16N4O2/c1-5-6-7-12-9-8(13(7)2)10(16)15(4)11(17)14(9)3/h5-6H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-16.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.39761  SlogP: 1.37357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481508  Sterimol/B1: 2.4524  Sterimol/B2: 3.22569  Sterimol/B3: 4.50574
  Sterimol/B4: 4.87281  Sterimol/L: 13.6479 
 
 Surface and Volume Properties
  Accessible surface: 451.703  Positive charged surface: 367.424  Negative charged surface: 84.2795  Volume: 225.5
  Hydrophobic surface: 337.979  Hydrophilic surface: 113.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.