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APOLLO-ZINC00127156

 MMsINC code: MMs00043185
Type: Tautomer
Formula: C10H12N4
SMILES:   n1cc(ccc1N1CCNCC1)C#N
InChI:   InChI=1/C10H12N4/c11-7-9-1-2-10(13-8-9)14-5-3-12-4-6-14/h1-2,8,12H,3-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.234 g/mol  logS: -0.63212  SlogP: 0.362884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489009  Sterimol/B1: 2.46641  Sterimol/B2: 2.56022  Sterimol/B3: 3.32734
  Sterimol/B4: 4.76069  Sterimol/L: 13.5775 
 
 Surface and Volume Properties
  Accessible surface: 393.97  Positive charged surface: 300.738  Negative charged surface: 93.2317  Volume: 185.5
  Hydrophobic surface: 264.269  Hydrophilic surface: 129.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00043184
APOLLO-ZINC00127156