MMsINC Database Search


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MMsINC code: MMs00005507

Type: Neutral
Formula: C₁₀H₆N₂O

SMILES:

Oc1c2nc(ccc2ccc1)C#N

InChI:

InChI=1/C10H6N2O/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8/h1-5,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3007 kcal/mol

Physical Properties
Molecular Weight: 170.171 g/mol	logS: -2.11532	SlogP: 1.81208	Reactive groups: 0

Topological Properties
Globularity: 0.00579244	Sterimol/B1: 2.18468	Sterimol/B2: 2.19104	Sterimol/B3: 3.47014
Sterimol/B4: 5.15874	Sterimol/L: 11.44

Surface and Volume Properties
Accessible surface: 355.829	Positive charged surface: 185.486	Negative charged surface: 164.808	Volume: 160.125
Hydrophobic surface: 200.552	Hydrophilic surface: 155.277

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.