MMsINC Database Search


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MMsINC code: MMs02815338

Type: Neutral
Formula: C₈H₆N₂O

SMILES:

O1C(C1C#N)c1cccnc1

InChI:

InChI=1/C8H6N2O/c9-4-7-8(11-7)6-2-1-3-10-5-6/h1-3,5,7-8H/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3391 kcal/mol

Physical Properties
Molecular Weight: 146.149 g/mol	logS: -0.76915	SlogP: 1.14058	Reactive groups: 1

Topological Properties
Globularity: 0.0690197	Sterimol/B1: 2.48556	Sterimol/B2: 2.90407	Sterimol/B3: 3.08224
Sterimol/B4: 4.75335	Sterimol/L: 11.8707

Surface and Volume Properties
Accessible surface: 329.866	Positive charged surface: 208.226	Negative charged surface: 121.639	Volume: 142
Hydrophobic surface: 211.958	Hydrophilic surface: 117.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.