MMsINC Database Search


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MMsINC code: MMs01948262

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C1N=C/2N(CC\C\2=C/c2c3c([nH]c2)cccc3)c2c1cccc2

InChI:

InChI=1/C20H15N3O/c24-20-16-6-2-4-8-18(16)23-10-9-13(19(23)22-20)11-14-12-21-17-7-3-1-5-15(14)17/h1-8,11-12,21H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4255 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -4.68943	SlogP: 4.0139	Reactive groups: 0

Topological Properties
Globularity: 0.00451274	Sterimol/B1: 2.3744	Sterimol/B2: 2.38669	Sterimol/B3: 3.27063
Sterimol/B4: 5.95854	Sterimol/L: 17.8761

Surface and Volume Properties
Accessible surface: 542.357	Positive charged surface: 296.196	Negative charged surface: 240.317	Volume: 300.875
Hydrophobic surface: 423.62	Hydrophilic surface: 118.737

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.