MMsINC Database Search


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MMsINC code: MMs02192005

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-13-8-6-12(7-9-13)14(18)16-15-10-11-4-2-1-3-5-11/h1-10,17H,(H,16,18)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2264 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.1762	SlogP: 2.1561	Reactive groups: 0

Topological Properties
Globularity: 0.00119046	Sterimol/B1: 2.097	Sterimol/B2: 2.23428	Sterimol/B3: 3.56517
Sterimol/B4: 4.22714	Sterimol/L: 17.0454

Surface and Volume Properties
Accessible surface: 486.5	Positive charged surface: 266.922	Negative charged surface: 219.578	Volume: 233.125
Hydrophobic surface: 361.481	Hydrophilic surface: 125.019

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: no related molecules available.