MMsINC Database Search


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MMsINC code: MMs02118530

Type: Neutral
Formula: C₁₃H₁₀N₈

SMILES:

[nH]1nc(nc1Cn1ncnc1)/C(=C/c1ccncc1)/C#N

InChI:

InChI=1/C13H10N8/c14-6-11(5-10-1-3-15-4-2-10)13-18-12(19-20-13)7-21-9-16-8-17-21/h1-5,8-9H,7H2,(H,18,19,20)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.15 kcal/mol

Physical Properties
Molecular Weight: 278.279 g/mol	logS: -1.28353	SlogP: 1.17008	Reactive groups: 0

Topological Properties
Globularity: 0.0426794	Sterimol/B1: 3.1797	Sterimol/B2: 3.4763	Sterimol/B3: 3.67572
Sterimol/B4: 5.57448	Sterimol/L: 15.277

Surface and Volume Properties
Accessible surface: 513.781	Positive charged surface: 358.362	Negative charged surface: 155.419	Volume: 254
Hydrophobic surface: 289.43	Hydrophilic surface: 224.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.