MMsINC Database Search


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MMsINC code: MMs03694581

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)c1nc2c(nc1)cccc2)CCC

InChI:

InChI=1/C12H12N2O2/c1-2-7-16-12(15)11-8-13-9-5-3-4-6-10(9)14-11/h3-6,8H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1541 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.74771	SlogP: 2.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0116429	Sterimol/B1: 2.37475	Sterimol/B2: 2.3761	Sterimol/B3: 3.6052
Sterimol/B4: 5.2835	Sterimol/L: 15.1451

Surface and Volume Properties
Accessible surface: 451.217	Positive charged surface: 296.777	Negative charged surface: 154.44	Volume: 210.25
Hydrophobic surface: 337.894	Hydrophilic surface: 113.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.