MMsINC Database Search


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MMsINC code: MMs02299755

Type: Neutral
Formula: C₁₀H₈N₈O₂

SMILES:

O=C1N(C)C(=O)N(c2n3c(nc12)N=NC(C#N)=C3N)C

InChI:

InChI=1/C10H8N8O2/c1-16-7-5(8(19)17(2)10(16)20)13-9-15-14-4(3-11)6(12)18(7)9/h12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.577 kcal/mol

Physical Properties
Molecular Weight: 272.228 g/mol	logS: -2.26946	SlogP: 0.230584	Reactive groups: 0

Topological Properties
Globularity: 0.0180364	Sterimol/B1: 2.33469	Sterimol/B2: 2.38584	Sterimol/B3: 2.42536
Sterimol/B4: 6.73325	Sterimol/L: 14.0746

Surface and Volume Properties
Accessible surface: 424.934	Positive charged surface: 253.178	Negative charged surface: 171.755	Volume: 218.625
Hydrophobic surface: 196.494	Hydrophilic surface: 228.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.