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NCID-ZINC01677623

 MMsINC code: MMs02312610
Type: Neutral
Formula: C9H16N4
SMILES:   n1c(cc(nc1N(C)C)N(C)C)C
InChI:   InChI=1/C9H16N4/c1-7-6-8(12(2)3)11-9(10-7)13(4)5/h6H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.255 g/mol  logS: -1.36895  SlogP: 0.91702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424813  Sterimol/B1: 1.969  Sterimol/B2: 2.59217  Sterimol/B3: 2.66725
  Sterimol/B4: 7.74128  Sterimol/L: 11.7362 
 
 Surface and Volume Properties
  Accessible surface: 414.97  Positive charged surface: 374.098  Negative charged surface: 40.872  Volume: 196.375
  Hydrophobic surface: 388.93  Hydrophilic surface: 26.04
 
 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.