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NCID-ZINC01677581

 MMsINC code: MMs02312568
Type: Neutral
Formula: C8H14N4
SMILES:   n1c(N(C)C)ccnc1N(C)C
InChI:   InChI=1/C8H14N4/c1-11(2)7-5-6-9-8(10-7)12(3)4/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.46383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.228 g/mol  logS: -1.05556  SlogP: 0.6086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343411  Sterimol/B1: 2.47069  Sterimol/B2: 2.48775  Sterimol/B3: 4.11132
  Sterimol/B4: 4.71442  Sterimol/L: 11.7635 
 
 Surface and Volume Properties
  Accessible surface: 382.106  Positive charged surface: 361.396  Negative charged surface: 20.7104  Volume: 177.625
  Hydrophobic surface: 355.01  Hydrophilic surface: 27.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.