MMsINC Database Search


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MMsINC code: MMs00082482

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1n(nc(c1)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-13-12-16(18-17(21)14-8-4-2-5-9-14)20(19-13)15-10-6-3-7-11-15/h2-12H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.238 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.13343	SlogP: 3.43302	Reactive groups: 0

Topological Properties
Globularity: 0.0242004	Sterimol/B1: 2.22893	Sterimol/B2: 2.68988	Sterimol/B3: 2.82909
Sterimol/B4: 10.1627	Sterimol/L: 13.6817

Surface and Volume Properties
Accessible surface: 521.389	Positive charged surface: 273.151	Negative charged surface: 248.238	Volume: 273.25
Hydrophobic surface: 479.434	Hydrophilic surface: 41.955

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.