MMsINC Database Search


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MMsINC code: MMs02317669

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

n1c(nc2n(ncc2c1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H13N5/c18-15-14-11-19-22(13-9-5-2-6-10-13)17(14)21-16(20-15)12-7-3-1-4-8-12/h1-11H,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1116 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -5.77063	SlogP: 3.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0199062	Sterimol/B1: 2.50538	Sterimol/B2: 2.87145	Sterimol/B3: 3.00802
Sterimol/B4: 8.63163	Sterimol/L: 14.6994

Surface and Volume Properties
Accessible surface: 517.77	Positive charged surface: 297.018	Negative charged surface: 209.624	Volume: 276
Hydrophobic surface: 417.264	Hydrophilic surface: 100.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.