MMsINC Database Search


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MMsINC code: MMs00579038

Type: Neutral
Formula: C₁₃H₁₀N₆

SMILES:

n12nc(C)c(c1N=NC(C#N)=C2N)-c1ccccc1

InChI:

InChI=1/C13H10N6/c1-8-11(9-5-3-2-4-6-9)13-17-16-10(7-14)12(15)19(13)18-8/h2-6H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4351 kcal/mol

Physical Properties
Molecular Weight: 250.265 g/mol	logS: -3.74535	SlogP: 2.5642	Reactive groups: 0

Topological Properties
Globularity: 0.0703814	Sterimol/B1: 2.38963	Sterimol/B2: 2.85187	Sterimol/B3: 3.7959
Sterimol/B4: 7.15757	Sterimol/L: 14.4575

Surface and Volume Properties
Accessible surface: 459.226	Positive charged surface: 243.325	Negative charged surface: 215.9	Volume: 232.375
Hydrophobic surface: 306.785	Hydrophilic surface: 152.441

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.