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PUBCHEM-ZINC01995750

 MMsINC code: MMs02838922
Type: Neutral
Formula: C11H16N4
SMILES:   N1c2c(CC1CCNC(N)=N)cccc2
InChI:   InChI=1/C11H16N4/c12-11(13)14-6-5-9-7-8-3-1-2-4-10(8)15-9/h1-4,9,15H,5-7H2,(H4,12,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.69048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -1.88752  SlogP: 0.89634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064633  Sterimol/B1: 2.41937  Sterimol/B2: 3.805  Sterimol/B3: 4.054
  Sterimol/B4: 4.09827  Sterimol/L: 14.8561 
 
 Surface and Volume Properties
  Accessible surface: 445.638  Positive charged surface: 310.215  Negative charged surface: 135.423  Volume: 207.5
  Hydrophobic surface: 278.922  Hydrophilic surface: 166.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02838923
PUBCHEM-ZINC01995750