MMsINC Database Search


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MMsINC code: MMs00836292

Type: Neutral
Formula: C₁₁H₁₂N₂O

SMILES:

O=C1N(CC)C(=Nc2c1cccc2)C

InChI:

InChI=1/C11H12N2O/c1-3-13-8(2)12-10-7-5-4-6-9(10)11(13)14/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.059 kcal/mol

Physical Properties
Molecular Weight: 188.23 g/mol	logS: -2.42003	SlogP: 2.2122	Reactive groups: 0

Topological Properties
Globularity: 0.0550993	Sterimol/B1: 2.10511	Sterimol/B2: 2.99659	Sterimol/B3: 3.51066
Sterimol/B4: 5.42394	Sterimol/L: 11.8466

Surface and Volume Properties
Accessible surface: 384.324	Positive charged surface: 237.671	Negative charged surface: 146.653	Volume: 187.5
Hydrophobic surface: 316.62	Hydrophilic surface: 67.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.