MMsINC Database Search


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MMsINC code: MMs01393290

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=O)\C=C\c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)6-3-10-1-4-11(5-2-10)14-8-7-13-9-14/h1-9H,(H,15,16)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7891 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.18219	SlogP: 1.9701	Reactive groups: 0

Topological Properties
Globularity: 5.56263e-07	Sterimol/B1: 2.09813	Sterimol/B2: 2.10235	Sterimol/B3: 2.48037
Sterimol/B4: 5.29209	Sterimol/L: 15.1629

Surface and Volume Properties
Accessible surface: 419.501	Positive charged surface: 230.398	Negative charged surface: 189.103	Volume: 205.125
Hydrophobic surface: 280.472	Hydrophilic surface: 139.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01393291
ENAMINE-ZINC03356916