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PUBCHEM-ZINC05882068

 MMsINC code: MMs03426897
Type: Neutral
Formula: C12H17N3
SMILES:   [nH]1c2c(nc1CCNC(C)C)cccc2
InChI:   InChI=1/C12H17N3/c1-9(2)13-8-7-12-14-10-5-3-4-6-11(10)15-12/h3-6,9,13H,7-8H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -2.09279  SlogP: 2.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359518  Sterimol/B1: 2.36281  Sterimol/B2: 3.15156  Sterimol/B3: 4.03272
  Sterimol/B4: 4.70313  Sterimol/L: 15.0716 
 
 Surface and Volume Properties
  Accessible surface: 459.004  Positive charged surface: 320.757  Negative charged surface: 138.248  Volume: 219.5
  Hydrophobic surface: 359.162  Hydrophilic surface: 99.842
 
 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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Ions/Tautomers related molecules


MMs03426898
PUBCHEM-ZINC05882068