MMsINC Database Search


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MMsINC code: MMs01751721

Type: Neutral
Formula: C₁₅H₁₀N₄

SMILES:

[nH]1nc(c2nc3c(nc12)cccc3)-c1ccccc1

InChI:

InChI=1/C15H10N4/c1-2-6-10(7-3-1)13-14-15(19-18-13)17-12-9-5-4-8-11(12)16-14/h1-9H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6833 kcal/mol

Physical Properties
Molecular Weight: 246.273 g/mol	logS: -4.56784	SlogP: 3.1731	Reactive groups: 0

Topological Properties
Globularity: 0.0196895	Sterimol/B1: 2.64458	Sterimol/B2: 2.78603	Sterimol/B3: 2.96437
Sterimol/B4: 6.51166	Sterimol/L: 14.4873

Surface and Volume Properties
Accessible surface: 464.668	Positive charged surface: 263.838	Negative charged surface: 200.83	Volume: 234.625
Hydrophobic surface: 361.811	Hydrophilic surface: 102.857

Pharmacophoric Properties
Hydrogen bond donors: 3	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.