MMsINC Database Search


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MMsINC code: MMs02748276

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

Oc1c2ncccc2c2ncccc2c1

InChI:

InChI=1/C12H8N2O/c15-10-7-8-3-1-5-13-11(8)9-4-2-6-14-12(9)10/h1-7,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5556 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.20001	SlogP: 2.4886	Reactive groups: 0

Topological Properties
Globularity: 0.00415459	Sterimol/B1: 2.13884	Sterimol/B2: 2.23661	Sterimol/B3: 3.60332
Sterimol/B4: 5.51605	Sterimol/L: 12.0397

Surface and Volume Properties
Accessible surface: 380.621	Positive charged surface: 243.202	Negative charged surface: 126.348	Volume: 184.375
Hydrophobic surface: 297.787	Hydrophilic surface: 82.834

Pharmacophoric Properties
Hydrogen bond donors: 1	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.