MMsINC Database Search


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MMsINC code: MMs03348659

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

[nH]1c2c(nc1-c1[nH]ncc1)cccc2

InChI:

InChI=1/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3866 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -2.89508	SlogP: 1.953	Reactive groups: 0

Topological Properties
Globularity: 5.10161e-07	Sterimol/B1: 2.0973	Sterimol/B2: 2.09922	Sterimol/B3: 3.33284
Sterimol/B4: 4.57345	Sterimol/L: 12.9781

Surface and Volume Properties
Accessible surface: 382.425	Positive charged surface: 228.685	Negative charged surface: 153.74	Volume: 176.125
Hydrophobic surface: 288.131	Hydrophilic surface: 94.294

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.