MMsINC Database Search


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MMsINC code: MMs03224986

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O\N=C(/C)\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C11H12N2O/c1-8(12-14)10-7-13(2)11-6-4-3-5-9(10)11/h3-7,14H,1-2H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8306 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.69628	SlogP: 2.7357	Reactive groups: 0

Topological Properties
Globularity: 0.163447	Sterimol/B1: 2.41482	Sterimol/B2: 4.3786	Sterimol/B3: 5.0468
Sterimol/B4: 5.7541	Sterimol/L: 10.5787

Surface and Volume Properties
Accessible surface: 404.793	Positive charged surface: 256.045	Negative charged surface: 144.464	Volume: 192.25
Hydrophobic surface: 318.721	Hydrophilic surface: 86.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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.