MMsINC Database Search


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MMsINC code: MMs03451847

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1ccccc1N\N=C(/c1ccccc1)\c1nnccc1

InChI:

InChI=1/C16H13N5/c1-2-7-13(8-3-1)16(14-9-6-12-18-19-14)21-20-15-10-4-5-11-17-15/h1-12H,(H,17,20)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.124 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -3.01433	SlogP: 2.7361	Reactive groups: 0

Topological Properties
Globularity: 0.0280339	Sterimol/B1: 3.0266	Sterimol/B2: 3.13019	Sterimol/B3: 3.15216
Sterimol/B4: 9.1094	Sterimol/L: 14.5439

Surface and Volume Properties
Accessible surface: 522.893	Positive charged surface: 309.498	Negative charged surface: 213.395	Volume: 266.75
Hydrophobic surface: 455.912	Hydrophilic surface: 66.981

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.