MMsINC Database Search


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MMsINC code: MMs03231645

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)=C(C)C)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-12(2)16(17(21)13-8-4-3-5-9-13)20-15-11-7-6-10-14(15)18-19-20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0621 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.7456	SlogP: 3.5651	Reactive groups: 1

Topological Properties
Globularity: 0.27458	Sterimol/B1: 2.28257	Sterimol/B2: 3.26191	Sterimol/B3: 4.91517
Sterimol/B4: 7.75181	Sterimol/L: 12.4154

Surface and Volume Properties
Accessible surface: 507.474	Positive charged surface: 260.903	Negative charged surface: 246.571	Volume: 273.625
Hydrophobic surface: 444.136	Hydrophilic surface: 63.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.