MMsINC Database Search


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MMsINC code: MMs03205063

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

Oc1c2c(nc3c1cccc3)cccc2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7503 kcal/mol

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

Topological Properties
Globularity: 0.00464617	Sterimol/B1: 2.11935	Sterimol/B2: 2.16035	Sterimol/B3: 3.48348
Sterimol/B4: 5.36075	Sterimol/L: 12.2546

Surface and Volume Properties
Accessible surface: 399.07	Positive charged surface: 231.624	Negative charged surface: 157.064	Volume: 200.5
Hydrophobic surface: 295.303	Hydrophilic surface: 103.767

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.