MMsINC Database Search


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MMsINC code: MMs02218548

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

[O-][n+]1ccc(nc1)-c1ccccc1

InChI:

InChI=1/C10H8N2O/c13-12-7-6-10(11-8-12)9-4-2-1-3-5-9/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9425 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -3.01621	SlogP: 1.382	Reactive groups: 0

Topological Properties
Globularity: 2.38783e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09952	Sterimol/B3: 3.6154
Sterimol/B4: 3.69655	Sterimol/L: 12.7304

Surface and Volume Properties
Accessible surface: 364.155	Positive charged surface: 178.691	Negative charged surface: 179.929	Volume: 168.375
Hydrophobic surface: 276.08	Hydrophilic surface: 88.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.