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ACDBLOCKS-ZINC00088124

MMsINC code: MMs00000072

Type: Tautomer
Formula: C₁₂H₉N₃

SMILES:

n1c2n(cc1-c1ccccc1)C=CC=N2

InChI:

InChI=1/C12H9N3/c1-2-5-10(6-3-1)11-9-15-8-4-7-13-12(15)14-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9614 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -3.45828	SlogP: 2.7367	Reactive groups: 0

Topological Properties
Globularity: 1.69709e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09982	Sterimol/B3: 3.66527
Sterimol/B4: 3.69952	Sterimol/L: 13.7225

Surface and Volume Properties
Accessible surface: 400.067	Positive charged surface: 224.065	Negative charged surface: 176.002	Volume: 193
Hydrophobic surface: 312.215	Hydrophilic surface: 87.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs00000071
ACDBLOCKS-ZINC00088124