MMsINC Database Search


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MMsINC code: MMs02384011

Type: Neutral
Formula: C₆H₆N₂O₂

SMILES:

O=C(NO)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2874 kcal/mol

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

Topological Properties
Globularity: 2.08757e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 2.55
Sterimol/B4: 5.2123	Sterimol/L: 10.4002

Surface and Volume Properties
Accessible surface: 298.602	Positive charged surface: 190.647	Negative charged surface: 107.955	Volume: 122.375
Hydrophobic surface: 161.472	Hydrophilic surface: 137.13

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.