MMsINC Database Search


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MMsINC code: MMs02769281

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

Oc1ccc(\N=C\c2n(ccc2)-c2ccccc2)cc1

InChI:

InChI=1/C17H14N2O/c20-17-10-8-14(9-11-17)18-13-16-7-4-12-19(16)15-5-2-1-3-6-15/h1-13,20H/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0381 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -3.26168	SlogP: 3.9335	Reactive groups: 0

Topological Properties
Globularity: 0.0648573	Sterimol/B1: 2.5272	Sterimol/B2: 3.08421	Sterimol/B3: 3.36086
Sterimol/B4: 8.69718	Sterimol/L: 14.1323

Surface and Volume Properties
Accessible surface: 520.801	Positive charged surface: 279.155	Negative charged surface: 241.646	Volume: 265.125
Hydrophobic surface: 434.316	Hydrophilic surface: 86.485

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.