MMsINC Database Search


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MMsINC code: MMs00019817

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O=C1c2c(cccc2)C(N)=C1c1ccccc1

InChI:

InChI=1/C15H11NO/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8827 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -3.85241	SlogP: 2.7099	Reactive groups: 1

Topological Properties
Globularity: 0.0610116	Sterimol/B1: 1.82478	Sterimol/B2: 2.52461	Sterimol/B3: 3.78764
Sterimol/B4: 6.56039	Sterimol/L: 13.9129

Surface and Volume Properties
Accessible surface: 433.181	Positive charged surface: 239.049	Negative charged surface: 194.132	Volume: 221.375
Hydrophobic surface: 348.75	Hydrophilic surface: 84.431

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.