MMsINC Database Search


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MMsINC code: MMs00528437

Type: Neutral
Formula: C₁₂H₆N₂O₂

SMILES:

O=C1c2c(nccc2)-c2ncccc2C1=O

InChI:

InChI=1/C12H6N2O2/c15-11-7-3-1-5-13-9(7)10-8(12(11)16)4-2-6-14-10/h1-6H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.916 kcal/mol

Physical Properties
Molecular Weight: 210.192 g/mol	logS: -1.99124	SlogP: 1.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0111041	Sterimol/B1: 2.46678	Sterimol/B2: 2.56386	Sterimol/B3: 3.58704
Sterimol/B4: 5.23774	Sterimol/L: 12.0928

Surface and Volume Properties
Accessible surface: 379.929	Positive charged surface: 223.739	Negative charged surface: 156.19	Volume: 184
Hydrophobic surface: 258.317	Hydrophilic surface: 121.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.