MMsINC Database Search


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MMsINC code: MMs00922795

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C(CNC)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6684 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -1.74663	SlogP: 1.57	Reactive groups: 0

Topological Properties
Globularity: 0.0135598	Sterimol/B1: 2.35892	Sterimol/B2: 2.42145	Sterimol/B3: 3.86265
Sterimol/B4: 4.47554	Sterimol/L: 13.8701

Surface and Volume Properties
Accessible surface: 404.64	Positive charged surface: 261.589	Negative charged surface: 136.793	Volume: 190.75
Hydrophobic surface: 302.603	Hydrophilic surface: 102.037

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.