MMsINC Database Search


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MMsINC code: MMs03127681

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

Oc1c2nc(N)ccc2ccc1

InChI:

InChI=1/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.691 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.64361	SlogP: 1.5226	Reactive groups: 0

Topological Properties
Globularity: 0.00534487	Sterimol/B1: 2.18525	Sterimol/B2: 2.18731	Sterimol/B3: 3.58742
Sterimol/B4: 5.11397	Sterimol/L: 10.6525

Surface and Volume Properties
Accessible surface: 341.672	Positive charged surface: 207.893	Negative charged surface: 128.243	Volume: 151.875
Hydrophobic surface: 200.542	Hydrophilic surface: 141.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.