MMsINC Database Search


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MMsINC code: MMs00060410

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

o1c2c(nc1-c1ccc(N)cc1)cc(cc2C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1539 kcal/mol

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

Topological Properties
Globularity: 0.00650083	Sterimol/B1: 2.505	Sterimol/B2: 2.51231	Sterimol/B3: 2.51634
Sterimol/B4: 6.32041	Sterimol/L: 15.5902

Surface and Volume Properties
Accessible surface: 485.075	Positive charged surface: 298.379	Negative charged surface: 186.696	Volume: 238
Hydrophobic surface: 389.576	Hydrophilic surface: 95.499

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.