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APOLLO-ZINC00157801

MMsINC code: MMs00044612

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1cc2c(cc1N)cccc2

InChI:

InChI=1/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4196 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -2.03676	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 1.55789e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09895	Sterimol/B3: 2.94485
Sterimol/B4: 5.41764	Sterimol/L: 10.8119

Surface and Volume Properties
Accessible surface: 327.148	Positive charged surface: 201.194	Negative charged surface: 114.882	Volume: 147.375
Hydrophobic surface: 239.526	Hydrophilic surface: 87.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00044613
APOLLO-ZINC00157801