MMsINC Database Search


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MMsINC code: MMs00078703

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2cc(ccc2nc1-c1cc(N)c(cc1)C)C

InChI:

InChI=1/C15H14N2O/c1-9-3-6-13-14(7-9)18-15(17-13)11-5-4-10(2)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)=60.0941 kcal/mol

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

Topological Properties
Globularity: 0.00571033	Sterimol/B1: 2.1021	Sterimol/B2: 2.51206	Sterimol/B3: 3.34142
Sterimol/B4: 5.06848	Sterimol/L: 15.7497

Surface and Volume Properties
Accessible surface: 478.937	Positive charged surface: 291.12	Negative charged surface: 187.816	Volume: 235.625
Hydrophobic surface: 390.399	Hydrophilic surface: 88.538

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.