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CHEMBLOCK-ZINC00060035

MMsINC code: MMs00491842

Type: Tautomer
Formula: C₁₁H₉N₃

SMILES:

n1ccccc1\N=C/c1ccncc1

InChI:

InChI=1/C11H9N3/c1-2-6-13-11(3-1)14-9-10-4-7-12-8-5-10/h1-9H/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7674 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -1.1046	SlogP: 2.2272	Reactive groups: 0

Topological Properties
Globularity: 0.172969	Sterimol/B1: 2.60774	Sterimol/B2: 3.79136	Sterimol/B3: 4.40047
Sterimol/B4: 4.57706	Sterimol/L: 10.904

Surface and Volume Properties
Accessible surface: 371.753	Positive charged surface: 262.824	Negative charged surface: 108.928	Volume: 181.75
Hydrophobic surface: 304.239	Hydrophilic surface: 67.514

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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Parent related molecule:

MMs00491841
CHEMBLOCK-ZINC00060035