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NCID-ZINC01873184

 MMsINC code: MMs02377056
Type: Tautomer
Formula: C12H15N5
SMILES:   n1c(C)c(-c2ccc(cc2)CN)c(nc1N)N
InChI:   InChI=1/C12H15N5/c1-7-10(11(14)17-12(15)16-7)9-4-2-8(6-13)3-5-9/h2-5H,6,13H2,1H3,(H4,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -3.04719  SlogP: 1.34152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707326  Sterimol/B1: 2.1068  Sterimol/B2: 3.07247  Sterimol/B3: 3.57499
  Sterimol/B4: 7.03644  Sterimol/L: 14.6539 
 
 Surface and Volume Properties
  Accessible surface: 456.966  Positive charged surface: 332.751  Negative charged surface: 122.528  Volume: 225.75
  Hydrophobic surface: 217.268  Hydrophilic surface: 239.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02377055
NCID-ZINC01873184