MMsINC Database Search


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MMsINC code: MMs02212749

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

O=C(NO)c1cccnc1

InChI:

InChI=1/C6H6N2O2/c9-6(8-10)5-2-1-3-7-4-5/h1-4,10H,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7468 kcal/mol

Physical Properties
Molecular Weight: 138.126 g/mol	logS: -0.18225	SlogP: 0.2006	Reactive groups: 0

Topological Properties
Globularity: 2.01138e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09792	Sterimol/B3: 3.0704
Sterimol/B4: 4.05926	Sterimol/L: 10.7489

Surface and Volume Properties
Accessible surface: 302.393	Positive charged surface: 190.735	Negative charged surface: 111.658	Volume: 123.625
Hydrophobic surface: 164.646	Hydrophilic surface: 137.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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.