MMsINC Database Search


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MMsINC code: MMs02791621

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C(NO)c1cc(ccc1)-c1cc(NC)ccc1

InChI:

InChI=1/C14H14N2O2/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(17)16-18/h2-9,15,18H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6592 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.66323	SlogP: 2.5143	Reactive groups: 0

Topological Properties
Globularity: 0.00334107	Sterimol/B1: 2.37446	Sterimol/B2: 2.37553	Sterimol/B3: 4.40344
Sterimol/B4: 5.07001	Sterimol/L: 16.5179

Surface and Volume Properties
Accessible surface: 483.149	Positive charged surface: 278.264	Negative charged surface: 192.382	Volume: 235.125
Hydrophobic surface: 334.633	Hydrophilic surface: 148.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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.