MMsINC Database Search


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MMsINC code: MMs02214398

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C(c1cccnc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7175 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -0.94141	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0354134	Sterimol/B1: 2.10376	Sterimol/B2: 2.50538	Sterimol/B3: 3.03279
Sterimol/B4: 5.67136	Sterimol/L: 12.2327

Surface and Volume Properties
Accessible surface: 365.964	Positive charged surface: 252.917	Negative charged surface: 113.046	Volume: 176
Hydrophobic surface: 298.018	Hydrophilic surface: 67.946

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.