MMsINC Database Search


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MMsINC code: MMs00116491

Type: Tautomer
Formula: C₁₄H₁₅N₃O

SMILES:

O=C/1CCCC\C\1=C\Nc1cc2c([nH]nc2)cc1

InChI:

InChI=1/C14H15N3O/c18-14-4-2-1-3-10(14)8-15-12-5-6-13-11(7-12)9-16-17-13/h5-9,15H,1-4H2,(H,16,17)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7254 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -2.70724	SlogP: 3.0018	Reactive groups: 1

Topological Properties
Globularity: 0.0217799	Sterimol/B1: 2.8067	Sterimol/B2: 2.83545	Sterimol/B3: 3.19723
Sterimol/B4: 5.32518	Sterimol/L: 15.332

Surface and Volume Properties
Accessible surface: 465.191	Positive charged surface: 303.786	Negative charged surface: 155.914	Volume: 235.75
Hydrophobic surface: 368.991	Hydrophilic surface: 96.2

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

search links for this molecule:

Parent related molecule:

MMs00116490
ASINEX-ZINC00313063