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CHEMDIV-ZINC06751199

 MMsINC code: MMs01014100
Type: Neutral
Formula: C15H20N4O2
SMILES:   O=C1NN=Cn2c1c(C)c(C(=O)NC1CCCCC1)c2C
InChI:   InChI=1/C15H20N4O2/c1-9-12(14(20)17-11-6-4-3-5-7-11)10(2)19-8-16-18-15(21)13(9)19/h8,11H,3-7H2,1-2H3,(H,17,20)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.75141  SlogP: 1.70224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527596  Sterimol/B1: 1.98336  Sterimol/B2: 3.07986  Sterimol/B3: 3.97011
  Sterimol/B4: 7.15338  Sterimol/L: 15.774 
 
 Surface and Volume Properties
  Accessible surface: 518.716  Positive charged surface: 350.522  Negative charged surface: 168.194  Volume: 279.875
  Hydrophobic surface: 347.219  Hydrophilic surface: 171.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.