MMsINC Database Search


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MMsINC code: MMs00182811

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

OC1n2c(nc3c2cccc3)-c2c3c1cccc3ccc2

InChI:

InChI=1/C18H12N2O/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18/h1-10,18,21H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8835 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -6.06272	SlogP: 3.8046	Reactive groups: 0

Topological Properties
Globularity: 0.00978393	Sterimol/B1: 2.46588	Sterimol/B2: 2.81845	Sterimol/B3: 4.70262
Sterimol/B4: 5.2736	Sterimol/L: 14.2459

Surface and Volume Properties
Accessible surface: 475.535	Positive charged surface: 250.319	Negative charged surface: 214.595	Volume: 258.5
Hydrophobic surface: 418.374	Hydrophilic surface: 57.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.