MMsINC Database Search


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MMsINC code: MMs01952435

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N(Nc2nccc(c12)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-13-7-9-14(10-8-13)16-11-12-20-18-17(16)19(23)22(21-18)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.984 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.07795	SlogP: 4.04432	Reactive groups: 0

Topological Properties
Globularity: 0.0299437	Sterimol/B1: 2.62319	Sterimol/B2: 3.02495	Sterimol/B3: 3.1629
Sterimol/B4: 9.07024	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 540.379	Positive charged surface: 321.404	Negative charged surface: 214.899	Volume: 292.5
Hydrophobic surface: 468.705	Hydrophilic surface: 71.674

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.