MMsINC Database Search


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MMsINC code: MMs03224828

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(\C=C\c1ncccc1C)c1ccncc1

InChI:

InChI=1/C14H12N2O/c1-11-3-2-8-16-13(11)4-5-14(17)12-6-9-15-10-7-12/h2-10H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3053 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -1.76062	SlogP: 2.68112	Reactive groups: 1

Topological Properties
Globularity: 0.00421483	Sterimol/B1: 1.969	Sterimol/B2: 2.10264	Sterimol/B3: 2.51204
Sterimol/B4: 6.77313	Sterimol/L: 14.6224

Surface and Volume Properties
Accessible surface: 454.443	Positive charged surface: 291.42	Negative charged surface: 163.023	Volume: 227.125
Hydrophobic surface: 390.618	Hydrophilic surface: 63.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.