MMsINC Database Search


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MMsINC code: MMs00077092

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)c1ccccc1)c1nccc(c1)C

InChI:

InChI=1/C20H15N3O/c1-14-11-12-21-18(13-14)23-19(15-7-3-2-4-8-15)22-17-10-6-5-9-16(17)20(23)24/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.665 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.20426	SlogP: 4.12872	Reactive groups: 0

Topological Properties
Globularity: 0.0819311	Sterimol/B1: 2.18726	Sterimol/B2: 2.30058	Sterimol/B3: 5.10714
Sterimol/B4: 9.57074	Sterimol/L: 13.846

Surface and Volume Properties
Accessible surface: 541.666	Positive charged surface: 322.475	Negative charged surface: 219.191	Volume: 303.375
Hydrophobic surface: 492.385	Hydrophilic surface: 49.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.