MMsINC Database Search


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MMsINC code: MMs02383432

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(\C=C\c1ncccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H12N2O/c15-12-6-4-11(5-7-12)14(17)9-8-13-3-1-2-10-16-13/h1-10H,15H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5023 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.57917	SlogP: 2.5599	Reactive groups: 1

Topological Properties
Globularity: 3.34735e-07	Sterimol/B1: 2.09902	Sterimol/B2: 2.10167	Sterimol/B3: 4.12835
Sterimol/B4: 4.49795	Sterimol/L: 15.668

Surface and Volume Properties
Accessible surface: 465.667	Positive charged surface: 269.988	Negative charged surface: 195.678	Volume: 226.375
Hydrophobic surface: 356.108	Hydrophilic surface: 109.559

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.