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CHEMBLOCK-ZINC00060035

MMsINC code: MMs00491841

Type: Neutral
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)=32.2733 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: 3.94724e-07	Sterimol/B1: 2.09731	Sterimol/B2: 2.1021	Sterimol/B3: 2.90399
Sterimol/B4: 4.84423	Sterimol/L: 13.3915

Surface and Volume Properties
Accessible surface: 400.351	Positive charged surface: 283.853	Negative charged surface: 116.498	Volume: 186.25
Hydrophobic surface: 348.954	Hydrophilic surface: 51.397

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

MMs00491842
CHEMBLOCK-ZINC00060035