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PUBCHEM-ZINC01604736

 MMsINC code: MMs02815943
Type: Neutral
Formula: C8H11N3
SMILES:   n1c(nc2c(CCC2)c1N)C
InChI:   InChI=1/C8H11N3/c1-5-10-7-4-2-3-6(7)8(9)11-5/h2-4H2,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.197 g/mol  logS: -0.88576  SlogP: 0.85586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598851  Sterimol/B1: 2.67949  Sterimol/B2: 2.79722  Sterimol/B3: 3.2452
  Sterimol/B4: 5.48658  Sterimol/L: 10.5473 
 
 Surface and Volume Properties
  Accessible surface: 344.124  Positive charged surface: 253.917  Negative charged surface: 90.2073  Volume: 151.125
  Hydrophobic surface: 241.634  Hydrophilic surface: 102.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.