MMsINC Database Search


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MMsINC code: MMs03216455

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(Nc1c2c(nc3c(c2)cccc3)ccc1)C

InChI:

InChI=1/C15H12N2O/c1-10(18)16-14-7-4-8-15-12(14)9-11-5-2-3-6-13(11)17-15/h2-9H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2465 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.02955	SlogP: 3.3464	Reactive groups: 0

Topological Properties
Globularity: 0.0124498	Sterimol/B1: 2.29746	Sterimol/B2: 2.33528	Sterimol/B3: 2.52269
Sterimol/B4: 7.405	Sterimol/L: 13.9773

Surface and Volume Properties
Accessible surface: 450.928	Positive charged surface: 248.711	Negative charged surface: 190.539	Volume: 229.875
Hydrophobic surface: 380.035	Hydrophilic surface: 70.893

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.