MMsINC Database Search


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MMsINC code: MMs02415173

Type: Neutral
Formula: C₇H₆N₂O₂

SMILES:

O=C(\C=N/O)c1ccncc1

InChI:

InChI=1/C7H6N2O2/c10-7(5-9-11)6-1-3-8-4-2-6/h1-5,11H/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0938 kcal/mol

Physical Properties
Molecular Weight: 150.137 g/mol	logS: -0.27942	SlogP: 0.7243	Reactive groups: 0

Topological Properties
Globularity: 1.39983e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 2.48741
Sterimol/B4: 4.96882	Sterimol/L: 11.0565

Surface and Volume Properties
Accessible surface: 315.67	Positive charged surface: 209.974	Negative charged surface: 105.697	Volume: 136.25
Hydrophobic surface: 170.926	Hydrophilic surface: 144.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.