MMsINC Database Search


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MMsINC code: MMs03205064

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1c2c(nc3c1cccc3)cc(N)cc2

InChI:

InChI=1/C13H10N2O/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13(10)16/h1-7H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5804 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.17903	SlogP: 2.6758	Reactive groups: 0

Topological Properties
Globularity: 0.00268463	Sterimol/B1: 2.1354	Sterimol/B2: 2.17647	Sterimol/B3: 4.32783
Sterimol/B4: 4.49115	Sterimol/L: 13.1211

Surface and Volume Properties
Accessible surface: 405.89	Positive charged surface: 232.715	Negative charged surface: 162.104	Volume: 200.125
Hydrophobic surface: 281.23	Hydrophilic surface: 124.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.