MMsINC Database Search


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MMsINC code: MMs02241364

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

O1C(C1C#N)c1ccc[n+]([O-])c1

InChI:

InChI=1/C8H6N2O2/c9-4-7-8(12-7)6-2-1-3-10(11)5-6/h1-3,5,7-8H/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0115 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -1.10244	SlogP: 0.378984	Reactive groups: 1

Topological Properties
Globularity: 0.195266	Sterimol/B1: 2.55455	Sterimol/B2: 3.31794	Sterimol/B3: 4.322
Sterimol/B4: 5.38471	Sterimol/L: 10.077

Surface and Volume Properties
Accessible surface: 336.78	Positive charged surface: 161.206	Negative charged surface: 175.574	Volume: 149.125
Hydrophobic surface: 203.83	Hydrophilic surface: 132.95

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.