MMsINC Database Search


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MMsINC code: MMs00916980

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

O=C1N=CNc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3451 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.46038	SlogP: 4.04672	Reactive groups: 0

Topological Properties
Globularity: 0.0547116	Sterimol/B1: 3.0681	Sterimol/B2: 3.08878	Sterimol/B3: 3.28222
Sterimol/B4: 7.53131	Sterimol/L: 16.1915

Surface and Volume Properties
Accessible surface: 544.056	Positive charged surface: 309.022	Negative charged surface: 235.034	Volume: 295.5
Hydrophobic surface: 431.478	Hydrophilic surface: 112.578

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.