MMsINC Database Search


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MMsINC code: MMs03955292

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O\N=C(/Cc1c2c([nH]c1)cccc2)\C

InChI:

InChI=1/C11H12N2O/c1-8(13-14)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5408 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.86374	SlogP: 2.56047	Reactive groups: 0

Topological Properties
Globularity: 0.112839	Sterimol/B1: 2.49789	Sterimol/B2: 2.76076	Sterimol/B3: 4.02221
Sterimol/B4: 5.90884	Sterimol/L: 12.3859

Surface and Volume Properties
Accessible surface: 396.291	Positive charged surface: 240.213	Negative charged surface: 152.809	Volume: 188.75
Hydrophobic surface: 272.086	Hydrophilic surface: 124.205

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.