MMsINC Database Search


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MMsINC code: MMs00846847

Type: Neutral
Formula: C₁₃H₁₀N₂O

SMILES:

o1c2c(nc1-c1cccnc1)cc(cc2)C

InChI:

InChI=1/C13H10N2O/c1-9-4-5-12-11(7-9)15-13(16-12)10-3-2-6-14-8-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0221 kcal/mol

Physical Properties
Molecular Weight: 210.236 g/mol	logS: -3.91633	SlogP: 3.19822	Reactive groups: 0

Topological Properties
Globularity: 0.00457362	Sterimol/B1: 2.10253	Sterimol/B2: 2.51216	Sterimol/B3: 3.0365
Sterimol/B4: 5.09367	Sterimol/L: 14.7729

Surface and Volume Properties
Accessible surface: 427.443	Positive charged surface: 274.858	Negative charged surface: 152.586	Volume: 206.875
Hydrophobic surface: 372.152	Hydrophilic surface: 55.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.