MMsINC Database Search


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MMsINC code: MMs02379945

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C1NNC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C14H12N2O/c17-14-12-9-5-4-8-11(12)13(15-16-14)10-6-2-1-3-7-10/h1-9,13,15H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8324 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.1186	SlogP: 2.1195	Reactive groups: 0

Topological Properties
Globularity: 0.233893	Sterimol/B1: 2.20295	Sterimol/B2: 4.02193	Sterimol/B3: 5.01256
Sterimol/B4: 5.05874	Sterimol/L: 11.6578

Surface and Volume Properties
Accessible surface: 421.716	Positive charged surface: 227.081	Negative charged surface: 194.635	Volume: 217.375
Hydrophobic surface: 323.439	Hydrophilic surface: 98.277

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.