MMsINC Database Search


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MMsINC code: MMs01300774

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1n(cc(\C=N\N(C)C)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C17H17N5/c1-21(2)19-12-15-13-22(16-8-4-3-5-9-16)20-17(15)14-7-6-10-18-11-14/h3-13H,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.777 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -2.54958	SlogP: 2.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0222486	Sterimol/B1: 1.969	Sterimol/B2: 2.8505	Sterimol/B3: 3.0283
Sterimol/B4: 8.85753	Sterimol/L: 15.9856

Surface and Volume Properties
Accessible surface: 543.908	Positive charged surface: 384.951	Negative charged surface: 158.958	Volume: 297.125
Hydrophobic surface: 481.721	Hydrophilic surface: 62.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.