MMsINC Database Search


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MMsINC code: MMs01354164

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(N)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C17H14N2O/c1-11-7-8-15-13(9-11)14(17(18)20)10-16(19-15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0763 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.09464	SlogP: 3.30912	Reactive groups: 0

Topological Properties
Globularity: 0.00397027	Sterimol/B1: 2.12114	Sterimol/B2: 2.51188	Sterimol/B3: 4.01699
Sterimol/B4: 6.66354	Sterimol/L: 15.1228

Surface and Volume Properties
Accessible surface: 494.48	Positive charged surface: 267.561	Negative charged surface: 216.017	Volume: 258.875
Hydrophobic surface: 381.097	Hydrophilic surface: 113.383

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.