MMsINC Database Search


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MMsINC code: MMs00077976

Type: Neutral
Formula: C₁₉H₁₅N₃O

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C19H15N3O/c1-2-7-14(8-3-1)18-21-17-11-5-4-10-16(17)19(22-18)20-13-15-9-6-12-23-15/h1-12H,13H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8523 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -6.44727	SlogP: 4.7683	Reactive groups: 0

Topological Properties
Globularity: 0.0270672	Sterimol/B1: 2.94427	Sterimol/B2: 3.03258	Sterimol/B3: 3.47693
Sterimol/B4: 9.94865	Sterimol/L: 15.7797

Surface and Volume Properties
Accessible surface: 565.764	Positive charged surface: 289.166	Negative charged surface: 265.527	Volume: 298.25
Hydrophobic surface: 507.862	Hydrophilic surface: 57.902

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.