MMsINC Database Search


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MMsINC code: MMs02801355

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

[O-][n+]1ccc(nc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5579 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -3.49013	SlogP: 1.69042	Reactive groups: 0

Topological Properties
Globularity: 0.00673431	Sterimol/B1: 2.10362	Sterimol/B2: 2.51232	Sterimol/B3: 3.58861
Sterimol/B4: 3.72646	Sterimol/L: 13.6424

Surface and Volume Properties
Accessible surface: 392.706	Positive charged surface: 204.804	Negative charged surface: 182.592	Volume: 184.5
Hydrophobic surface: 307.053	Hydrophilic surface: 85.653

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.