MMsINC Database Search


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MMsINC code: MMs00080760

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1N(c2ccccc2N)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H12N2O2/c19-14-9-1-2-10-15(14)20-17(21)12-7-3-5-11-6-4-8-13(16(11)12)18(20)22/h1-10H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.977 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.35735	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.110985	Sterimol/B1: 3.60954	Sterimol/B2: 4.64985	Sterimol/B3: 4.83929
Sterimol/B4: 4.84009	Sterimol/L: 14.2157

Surface and Volume Properties
Accessible surface: 492.939	Positive charged surface: 256.743	Negative charged surface: 224.835	Volume: 271.125
Hydrophobic surface: 393.018	Hydrophilic surface: 99.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.