MMsINC Database Search


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MMsINC code: MMs00654608

Type: Neutral
Formula: C₁₀H₈N₄O

SMILES:

O=C(Nc1nccnc1)c1cccnc1

InChI:

InChI=1/C10H8N4O/c15-10(8-2-1-3-11-6-8)14-9-7-12-4-5-13-9/h1-7H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.332 kcal/mol

Physical Properties
Molecular Weight: 200.201 g/mol	logS: 0.10829	SlogP: 1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.000459656	Sterimol/B1: 2.12465	Sterimol/B2: 2.19018	Sterimol/B3: 2.87235
Sterimol/B4: 4.70048	Sterimol/L: 14.062

Surface and Volume Properties
Accessible surface: 390.498	Positive charged surface: 297.675	Negative charged surface: 92.8222	Volume: 183.625
Hydrophobic surface: 305.767	Hydrophilic surface: 84.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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.