MMsINC Database Search


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MMsINC code: MMs03205147

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

n12c(nc3cc(N)cnc13)C=CC=C2

InChI:

InChI=1/C10H8N4/c11-7-5-8-10(12-6-7)14-4-2-1-3-9(14)13-8/h1-6H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7939 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -2.131	SlogP: 1.511	Reactive groups: 0

Topological Properties
Globularity: 1.00096e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09928	Sterimol/B3: 3.49053
Sterimol/B4: 4.23483	Sterimol/L: 12.589

Surface and Volume Properties
Accessible surface: 373.384	Positive charged surface: 233.922	Negative charged surface: 139.463	Volume: 174
Hydrophobic surface: 269.236	Hydrophilic surface: 104.148

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.