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NCID-ZINC04683141

 MMsINC code: MMs02392800
Type: Tautomer
Formula: C10H16N6
SMILES:   [nH]1c2nc(nc(NCCCC)c2nc1)NC
InChI:   InChI=1/C10H16N6/c1-3-4-5-12-8-7-9(14-6-13-7)16-10(11-2)15-8/h6H,3-5H2,1-2H3,(H3,11,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.47759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.28 g/mol  logS: -3.02206  SlogP: 1.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199498  Sterimol/B1: 2.37491  Sterimol/B2: 2.37581  Sterimol/B3: 5.06187
  Sterimol/B4: 6.14374  Sterimol/L: 13.8986 
 
 Surface and Volume Properties
  Accessible surface: 469.919  Positive charged surface: 410.699  Negative charged surface: 59.2202  Volume: 221
  Hydrophobic surface: 318.768  Hydrophilic surface: 151.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:


MMs02392799
NCID-ZINC04683141