MMsINC Database Search


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MMsINC code: MMs02618223

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O/c1-12-7-9-14(10-8-12)17(20)19-15-6-2-4-13-5-3-11-18-16(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)=88.4632 kcal/mol

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

Topological Properties
Globularity: 0.0121111	Sterimol/B1: 2.47082	Sterimol/B2: 2.72226	Sterimol/B3: 4.26073
Sterimol/B4: 5.68232	Sterimol/L: 15.8392

Surface and Volume Properties
Accessible surface: 506.112	Positive charged surface: 294.426	Negative charged surface: 206.289	Volume: 262
Hydrophobic surface: 455.257	Hydrophilic surface: 50.855

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.