MMsINC Database Search


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MMsINC code: MMs02214590

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(c1ccncc1)c1n(c2c(c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9537 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -2.53638	SlogP: 3.1635	Reactive groups: 0

Topological Properties
Globularity: 0.0245119	Sterimol/B1: 1.98736	Sterimol/B2: 2.54855	Sterimol/B3: 2.84367
Sterimol/B4: 7.20884	Sterimol/L: 14.2608

Surface and Volume Properties
Accessible surface: 443.909	Positive charged surface: 285.974	Negative charged surface: 153.22	Volume: 232.375
Hydrophobic surface: 394.611	Hydrophilic surface: 49.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.