MMsINC Database Search


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MMsINC code: MMs03161989

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(N)Cn1c2c(cc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9331 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.16074	SlogP: 1.70142	Reactive groups: 0

Topological Properties
Globularity: 0.0775623	Sterimol/B1: 2.4922	Sterimol/B2: 2.62876	Sterimol/B3: 3.57247
Sterimol/B4: 6.58177	Sterimol/L: 11.4001

Surface and Volume Properties
Accessible surface: 394.041	Positive charged surface: 233.586	Negative charged surface: 155.142	Volume: 189.75
Hydrophobic surface: 292.429	Hydrophilic surface: 101.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.