MMsINC Database Search


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MMsINC code: MMs02339657

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C1C=2N(Cc3c1cccc3)Cc1c(C=2)cccc1

InChI:

InChI=1/C17H13NO/c19-17-15-8-4-3-7-14(15)11-18-10-13-6-2-1-5-12(13)9-16(17)18/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8373 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.17175	SlogP: 3.7724	Reactive groups: 1

Topological Properties
Globularity: 0.0292584	Sterimol/B1: 2.56752	Sterimol/B2: 3.24298	Sterimol/B3: 3.65305
Sterimol/B4: 5.09395	Sterimol/L: 14.5205

Surface and Volume Properties
Accessible surface: 456.996	Positive charged surface: 265.656	Negative charged surface: 191.341	Volume: 244.125
Hydrophobic surface: 411.955	Hydrophilic surface: 45.041

Pharmacophoric Properties
Hydrogen bond donors: 0	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.