MMsINC Database Search


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MMsINC code: MMs02187969

Type: Neutral
Formula: C₁₁H₈N₂

SMILES:

[nH]1c2c(c3cccnc13)cccc2

InChI:

InChI=1/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9916 kcal/mol

Physical Properties
Molecular Weight: 168.199 g/mol	logS: -3.97294	SlogP: 2.7161	Reactive groups: 0

Topological Properties
Globularity: 9.98097e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09872	Sterimol/B3: 2.7506
Sterimol/B4: 5.26426	Sterimol/L: 11.8267

Surface and Volume Properties
Accessible surface: 359.03	Positive charged surface: 208.848	Negative charged surface: 139.325	Volume: 165.875
Hydrophobic surface: 318.705	Hydrophilic surface: 40.325

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.