MMsINC Database Search


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MMsINC code: MMs02466033

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

O1c2c(-c3nc(ncc3C1O)C)cccc2

InChI:

InChI=1/C12H10N2O2/c1-7-13-6-9-11(14-7)8-4-2-3-5-10(8)16-12(9)15/h2-6,12,15H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4261 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -2.52618	SlogP: 1.93082	Reactive groups: 0

Topological Properties
Globularity: 0.040155	Sterimol/B1: 2.50827	Sterimol/B2: 3.09479	Sterimol/B3: 3.17501
Sterimol/B4: 6.15051	Sterimol/L: 12.3406

Surface and Volume Properties
Accessible surface: 408.809	Positive charged surface: 260.635	Negative charged surface: 144.047	Volume: 196.875
Hydrophobic surface: 311.565	Hydrophilic surface: 97.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.