MMsINC Database Search


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MMsINC code: MMs02683531

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

OCc1nc2c(n1\N=C\c1ccccc1)cccc2

InChI:

InChI=1/C15H13N3O/c19-11-15-17-13-8-4-5-9-14(13)18(15)16-10-12-6-2-1-3-7-12/h1-10,19H,11H2/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1041 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.30857	SlogP: 2.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0855043	Sterimol/B1: 3.5705	Sterimol/B2: 4.00062	Sterimol/B3: 4.18731
Sterimol/B4: 6.39797	Sterimol/L: 14.6647

Surface and Volume Properties
Accessible surface: 502.874	Positive charged surface: 295.56	Negative charged surface: 207.314	Volume: 249.125
Hydrophobic surface: 407.454	Hydrophilic surface: 95.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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.