MMsINC Database Search


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MMsINC code: MMs00487573

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(N)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C11H10N2O/c1-7-6-9(11(12)14)8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1928 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.53893	SlogP: 1.64212	Reactive groups: 0

Topological Properties
Globularity: 0.0123039	Sterimol/B1: 2.11194	Sterimol/B2: 2.41533	Sterimol/B3: 2.51264
Sterimol/B4: 7.42227	Sterimol/L: 10.654

Surface and Volume Properties
Accessible surface: 373.94	Positive charged surface: 220.321	Negative charged surface: 148.577	Volume: 181.5
Hydrophobic surface: 261.614	Hydrophilic surface: 112.326

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.