MMsINC Database Search


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MMsINC code: MMs00078697

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(cc2C)C

InChI:

InChI=1/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.163 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -5.05582	SlogP: 3.69384	Reactive groups: 0

Topological Properties
Globularity: 0.00703267	Sterimol/B1: 2.42281	Sterimol/B2: 2.51213	Sterimol/B3: 2.51494
Sterimol/B4: 6.51972	Sterimol/L: 14.699

Surface and Volume Properties
Accessible surface: 485.567	Positive charged surface: 300.742	Negative charged surface: 184.826	Volume: 241.5
Hydrophobic surface: 388.034	Hydrophilic surface: 97.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.