MMsINC Database Search


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MMsINC code: MMs00006221

Type: Neutral
Formula: C₇H₆N₂O

SMILES:

Oc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0264 kcal/mol

Physical Properties
Molecular Weight: 134.138 g/mol	logS: -2.04437	SlogP: 1.2685	Reactive groups: 0

Topological Properties
Globularity: 0.00734756	Sterimol/B1: 2.097	Sterimol/B2: 2.31777	Sterimol/B3: 3.1897
Sterimol/B4: 4.71508	Sterimol/L: 10.0808

Surface and Volume Properties
Accessible surface: 306.905	Positive charged surface: 174.485	Negative charged surface: 132.42	Volume: 123.375
Hydrophobic surface: 176.173	Hydrophilic surface: 130.732

Pharmacophoric Properties
Hydrogen bond donors: 3	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.