MMsINC Database Search


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MMsINC code: MMs01073759

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O\N=C/1\CCc2c\1[nH]c1c2cccc1

InChI:

InChI=1/C11H10N2O/c14-13-10-6-5-8-7-3-1-2-4-9(7)12-11(8)10/h1-4,12,14H,5-6H2/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5147 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.01362	SlogP: 2.29237	Reactive groups: 0

Topological Properties
Globularity: 0.0166276	Sterimol/B1: 2.37947	Sterimol/B2: 2.38165	Sterimol/B3: 3.07958
Sterimol/B4: 4.7898	Sterimol/L: 12.6519

Surface and Volume Properties
Accessible surface: 386.706	Positive charged surface: 234.236	Negative charged surface: 146.626	Volume: 180.875
Hydrophobic surface: 270.723	Hydrophilic surface: 115.983

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.