MMsINC Database Search


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MMsINC code: MMs02668812

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O/c1-12-5-2-7-14(11-12)17(20)19-15-9-3-6-13-8-4-10-18-16(13)15/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.285 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.41733	SlogP: 3.79552	Reactive groups: 0

Topological Properties
Globularity: 0.0153029	Sterimol/B1: 2.54033	Sterimol/B2: 3.16738	Sterimol/B3: 4.18768
Sterimol/B4: 5.68998	Sterimol/L: 15.6898

Surface and Volume Properties
Accessible surface: 499.843	Positive charged surface: 292.097	Negative charged surface: 202.209	Volume: 259.75
Hydrophobic surface: 451.676	Hydrophilic surface: 48.167

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.