MMsINC Database Search


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MMsINC code: MMs02296034

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n12c(nnc1-c1ncccc1)C=CC=C2

InChI:

InChI=1/C11H8N4/c1-3-7-12-9(5-1)11-14-13-10-6-2-4-8-15(10)11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2471 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -2.00632	SlogP: 1.8376	Reactive groups: 0

Topological Properties
Globularity: 1.67256e-06	Sterimol/B1: 2.097	Sterimol/B2: 2.10751	Sterimol/B3: 3.53924
Sterimol/B4: 4.72273	Sterimol/L: 12.641

Surface and Volume Properties
Accessible surface: 388.369	Positive charged surface: 211.943	Negative charged surface: 176.426	Volume: 185.875
Hydrophobic surface: 333.986	Hydrophilic surface: 54.383

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: no related molecules available.