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NCID-ZINC01596676

 MMsINC code: MMs02250632
Type: Neutral
Formula: C11H16N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)CCCC)C
InChI:   InChI=1/C11H16N4O2/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16/h4-6H2,1-3H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -2.01882  SlogP: 1.39407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440491  Sterimol/B1: 2.50017  Sterimol/B2: 4.16806  Sterimol/B3: 4.22672
  Sterimol/B4: 4.86456  Sterimol/L: 15.0988 
 
 Surface and Volume Properties
  Accessible surface: 463.118  Positive charged surface: 369.356  Negative charged surface: 93.7618  Volume: 224.25
  Hydrophobic surface: 324.314  Hydrophilic surface: 138.804
 
 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.