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NCID-ZINC01733759

 MMsINC code: MMs02356141
Type: Neutral
Formula: C12H19N3O
SMILES:   Oc1ccc(cc1CN(CC)CC)C(N)=N
InChI:   InChI=1/C12H19N3O/c1-3-15(4-2)8-10-7-9(12(13)14)5-6-11(10)16/h5-7,16H,3-4,8H2,1-2H3,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.304 g/mol  logS: -2.00168  SlogP: 1.78447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132446  Sterimol/B1: 2.89605  Sterimol/B2: 3.7034  Sterimol/B3: 4.40022
  Sterimol/B4: 5.25398  Sterimol/L: 13.5782 
 
 Surface and Volume Properties
  Accessible surface: 456.3  Positive charged surface: 327.524  Negative charged surface: 128.777  Volume: 232.375
  Hydrophobic surface: 259.111  Hydrophilic surface: 197.189
 
 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


MMs02356142
NCID-ZINC01733759