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NCID-ZINC05086322

 MMsINC code: MMs02439343
Type: Tautomer
Formula: C10H15N5
SMILES:   [nH]1c2ncnc(NCCC(C)C)c2nc1
InChI:   InChI=1/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5-7H,3-4H2,1-2H3,(H2,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -3.13908  SlogP: 1.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376826  Sterimol/B1: 2.40889  Sterimol/B2: 3.59754  Sterimol/B3: 3.83399
  Sterimol/B4: 5.14851  Sterimol/L: 14.2217 
 
 Surface and Volume Properties
  Accessible surface: 440.322  Positive charged surface: 356.485  Negative charged surface: 83.8374  Volume: 205.125
  Hydrophobic surface: 261.304  Hydrophilic surface: 179.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02439342
NCID-ZINC05086322