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CHEMDIV-ZINC00027779

 MMsINC code: MMs00829259
Type: Tautomer
Formula: C13H19N3
SMILES:   [nH]1c2c(nc1C(CCC)CCC)cncc2
InChI:   InChI=1/C13H19N3/c1-3-5-10(6-4-2)13-15-11-7-8-14-9-12(11)16-13/h7-10H,3-6H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.316 g/mol  logS: -3.00315  SlogP: 3.6417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124032  Sterimol/B1: 2.42895  Sterimol/B2: 3.13899  Sterimol/B3: 4.26679
  Sterimol/B4: 8.3064  Sterimol/L: 13.816 
 
 Surface and Volume Properties
  Accessible surface: 473.39  Positive charged surface: 354.59  Negative charged surface: 118.8  Volume: 234.25
  Hydrophobic surface: 376.741  Hydrophilic surface: 96.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00829258
CHEMDIV-ZINC00027779