MMsINC Database Search


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MMsINC code: MMs02175021

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1cc2c(nc3c(cccc3)c2N)cc1

InChI:

InChI=1/C14H12N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h2-8H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8901 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.59136	SlogP: 2.9788	Reactive groups: 0

Topological Properties
Globularity: 0.00492059	Sterimol/B1: 2.37429	Sterimol/B2: 2.37483	Sterimol/B3: 4.31182
Sterimol/B4: 4.44641	Sterimol/L: 14.3771

Surface and Volume Properties
Accessible surface: 432.198	Positive charged surface: 268.443	Negative charged surface: 152.383	Volume: 218.875
Hydrophobic surface: 351.299	Hydrophilic surface: 80.899

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.