MMsINC Database Search


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MMsINC code: MMs02889206

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

Oc1[nH]c2c(cccc2)c1C1=NCCC1

InChI:

InChI=1/C12H12N2O/c15-12-11(10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,14-15H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8282 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.2563	SlogP: 2.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0741724	Sterimol/B1: 2.54866	Sterimol/B2: 3.02814	Sterimol/B3: 3.40184
Sterimol/B4: 6.8815	Sterimol/L: 12.1304

Surface and Volume Properties
Accessible surface: 416.037	Positive charged surface: 261.218	Negative charged surface: 149.816	Volume: 198.125
Hydrophobic surface: 327.951	Hydrophilic surface: 88.086

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.