MMsINC Database Search


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MMsINC code: MMs03229000

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(\C=C\c1ccc(N)cc1)c1cccnc1

InChI:

InChI=1/C14H12N2O/c15-13-6-3-11(4-7-13)5-8-14(17)12-2-1-9-16-10-12/h1-10H,15H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7782 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.42625	SlogP: 2.5599	Reactive groups: 1

Topological Properties
Globularity: 3.20977e-07	Sterimol/B1: 2.09737	Sterimol/B2: 2.10287	Sterimol/B3: 3.84528
Sterimol/B4: 4.07376	Sterimol/L: 15.6611

Surface and Volume Properties
Accessible surface: 454.855	Positive charged surface: 271.261	Negative charged surface: 183.594	Volume: 226.875
Hydrophobic surface: 344.103	Hydrophilic surface: 110.752

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.