MMsINC Database Search


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MMsINC code: MMs00246089

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=NC1)Nc1cc(ccc1)C

InChI:

InChI=1/C17H17N3O/c1-13-6-5-9-15(10-13)19-17-18-11-16(21)20(17)12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6987 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.19494	SlogP: 3.07172	Reactive groups: 0

Topological Properties
Globularity: 0.174119	Sterimol/B1: 2.24136	Sterimol/B2: 5.17754	Sterimol/B3: 5.19302
Sterimol/B4: 6.04011	Sterimol/L: 14.0903

Surface and Volume Properties
Accessible surface: 523.188	Positive charged surface: 321.872	Negative charged surface: 201.316	Volume: 282.75
Hydrophobic surface: 457.741	Hydrophilic surface: 65.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.