MMsINC Database Search


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MMsINC code: MMs00974246

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C1N(Cc2c1cncc2)Cc1ccccc1

InChI:

InChI=1/C14H12N2O/c17-14-13-8-15-7-6-12(13)10-16(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9676 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.05718	SlogP: 2.7704	Reactive groups: 0

Topological Properties
Globularity: 0.134839	Sterimol/B1: 2.23938	Sterimol/B2: 3.62242	Sterimol/B3: 4.22987
Sterimol/B4: 5.10451	Sterimol/L: 13.1808

Surface and Volume Properties
Accessible surface: 437.178	Positive charged surface: 289.284	Negative charged surface: 147.894	Volume: 222.5
Hydrophobic surface: 372.3	Hydrophilic surface: 64.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.