MMsINC Database Search


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MMsINC code: MMs00855067

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

Oc1ccccc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C20H15N3O/c24-18-12-6-2-8-14(18)20-21-15-9-3-1-7-13(15)19-22-16-10-4-5-11-17(16)23(19)20/h1-12,20-21,24H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7914 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.61623	SlogP: 4.4768	Reactive groups: 0

Topological Properties
Globularity: 0.161614	Sterimol/B1: 2.81677	Sterimol/B2: 3.00483	Sterimol/B3: 4.5121
Sterimol/B4: 8.41856	Sterimol/L: 13.6371

Surface and Volume Properties
Accessible surface: 519.825	Positive charged surface: 296.706	Negative charged surface: 223.119	Volume: 300.125
Hydrophobic surface: 445.975	Hydrophilic surface: 73.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.