MMsINC Database Search


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MMsINC code: MMs00598295

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

[O-]c1ccc[nH+]c1-c1ccc(N)cc1

InChI:

InChI=1/C11H10N2O/c12-9-5-3-8(4-6-9)11-10(14)2-1-7-13-11/h1-7,14H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2782 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.11691	SlogP: 1.8937	Reactive groups: 0

Topological Properties
Globularity: 0.0349768	Sterimol/B1: 2.55367	Sterimol/B2: 3.10996	Sterimol/B3: 3.43879
Sterimol/B4: 4.3862	Sterimol/L: 12.8831

Surface and Volume Properties
Accessible surface: 385.023	Positive charged surface: 232.651	Negative charged surface: 150.146	Volume: 181.625
Hydrophobic surface: 251.3	Hydrophilic surface: 133.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.