MMsINC Database Search


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MMsINC code: MMs02220698

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C(c1cccnc1)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3731 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -1.09433	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.00403458	Sterimol/B1: 2.19775	Sterimol/B2: 2.38019	Sterimol/B3: 3.87605
Sterimol/B4: 4.49544	Sterimol/L: 12.3211

Surface and Volume Properties
Accessible surface: 370.606	Positive charged surface: 241.845	Negative charged surface: 128.761	Volume: 177.625
Hydrophobic surface: 310.768	Hydrophilic surface: 59.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.