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MMsINC code: MMs03801505

Type: Tautomer
Formula: C₁₂H₁₆N₂O

SMILES:

Oc1cc2c(CCC2NCCC=N)cc1

InChI:

InChI=1/C12H16N2O/c13-6-1-7-14-12-5-3-9-2-4-10(15)8-11(9)12/h2,4,6,8,12-15H,1,3,5,7H2/b13-6-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0863 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.2643	SlogP: 2.10424	Reactive groups: 0

Topological Properties
Globularity: 0.050988	Sterimol/B1: 2.74614	Sterimol/B2: 3.21096	Sterimol/B3: 3.64963
Sterimol/B4: 6.41565	Sterimol/L: 13.3087

Surface and Volume Properties
Accessible surface: 438.536	Positive charged surface: 304.42	Negative charged surface: 134.117	Volume: 213
Hydrophobic surface: 294.53	Hydrophilic surface: 144.006

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03801504
PUBCHEM-ZINC06567523