MMsINC Database Search


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MMsINC code: MMs02190095

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O\N=C(\C)/c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C11H12N2O/c1-7-11(8(2)13-14)9-5-3-4-6-10(9)12-7/h3-6,12,14H,1-2H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3203 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.11566	SlogP: 2.67452	Reactive groups: 0

Topological Properties
Globularity: 0.111756	Sterimol/B1: 2.40785	Sterimol/B2: 3.29002	Sterimol/B3: 3.57576
Sterimol/B4: 6.60252	Sterimol/L: 11.4071

Surface and Volume Properties
Accessible surface: 403.432	Positive charged surface: 234.746	Negative charged surface: 163.995	Volume: 190.5
Hydrophobic surface: 304.712	Hydrophilic surface: 98.72

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.