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APOLLO-ZINC00010719

 MMsINC code: MMs00042066
Type: Tautomer
Formula: C10H16N4
SMILES:   n1c(cc(nc1N1CCNCC1)C)C
InChI:   InChI=1/C10H16N4/c1-8-7-9(2)13-10(12-8)14-5-3-11-4-6-14/h7,11H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.266 g/mol  logS: -1.35945  SlogP: 0.50304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589346  Sterimol/B1: 2.25289  Sterimol/B2: 2.749  Sterimol/B3: 3.35027
  Sterimol/B4: 7.30042  Sterimol/L: 11.6255 
 
 Surface and Volume Properties
  Accessible surface: 420.008  Positive charged surface: 339.553  Negative charged surface: 80.4552  Volume: 199.25
  Hydrophobic surface: 360.783  Hydrophilic surface: 59.225
 
 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:


MMs00042065
APOLLO-ZINC00010719