MMsINC Database Search


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MMsINC code: MMs00125619

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

Oc1ccccc1NC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5448 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.8877	SlogP: 2.0395	Reactive groups: 0

Topological Properties
Globularity: 0.019937	Sterimol/B1: 2.24918	Sterimol/B2: 2.48711	Sterimol/B3: 2.80295
Sterimol/B4: 5.61622	Sterimol/L: 14.1522

Surface and Volume Properties
Accessible surface: 423.134	Positive charged surface: 258.716	Negative charged surface: 164.418	Volume: 201.875
Hydrophobic surface: 322.622	Hydrophilic surface: 100.512

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.