MMsINC Database Search


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MMsINC code: MMs00485497

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

[nH]1nc2nc3c(cc2c1N)cccc3

InChI:

InChI=1/C10H8N4/c11-9-7-5-6-3-1-2-4-8(6)12-10(7)14-13-9/h1-5H,(H3,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4678 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -3.52534	SlogP: 1.6933	Reactive groups: 0

Topological Properties
Globularity: 1.54407e-07	Sterimol/B1: 2.0976	Sterimol/B2: 2.09785	Sterimol/B3: 3.01397
Sterimol/B4: 5.02023	Sterimol/L: 11.9258

Surface and Volume Properties
Accessible surface: 364.865	Positive charged surface: 196.785	Negative charged surface: 156.952	Volume: 172.875
Hydrophobic surface: 209.403	Hydrophilic surface: 155.462

Pharmacophoric Properties
Hydrogen bond donors: 3	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.