MMsINC Database Search


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MMsINC code: MMs02817363

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

Oc1cc2c(cc1)ccc1nc[nH]c12

InChI:

InChI=1/C11H8N2O/c14-8-3-1-7-2-4-10-11(9(7)5-8)13-6-12-10/h1-6,14H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.959 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -3.32051	SlogP: 2.4217	Reactive groups: 0

Topological Properties
Globularity: 0.00480173	Sterimol/B1: 2.17802	Sterimol/B2: 2.20602	Sterimol/B3: 3.30785
Sterimol/B4: 5.21086	Sterimol/L: 11.0525

Surface and Volume Properties
Accessible surface: 366.972	Positive charged surface: 217.97	Negative charged surface: 137.931	Volume: 171.875
Hydrophobic surface: 265.772	Hydrophilic surface: 101.2

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.