MMsINC Database Search


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MMsINC code: MMs00502299

Type: Neutral
Formula: C₁₁H₆N₂O

SMILES:

O=C1c2c(nccc2)-c2ncccc12

InChI:

InChI=1/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4975 kcal/mol

Physical Properties
Molecular Weight: 182.182 g/mol	logS: -1.65989	SlogP: 1.688	Reactive groups: 0

Topological Properties
Globularity: 1.59411e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09862	Sterimol/B3: 3.60801
Sterimol/B4: 4.65838	Sterimol/L: 11.9731

Surface and Volume Properties
Accessible surface: 362.965	Positive charged surface: 226.898	Negative charged surface: 136.067	Volume: 168.125
Hydrophobic surface: 268.612	Hydrophilic surface: 94.353

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.