MMsINC Database Search


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MMsINC code: MMs01677607

Type: Neutral
Formula: C₁₇H₁₅N₄+

SMILES:

[nH+]1c2c([nH]c1-c1cn[nH]c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C17H14N4/c1-11-6-8-12(9-7-11)16-13(10-18-21-16)17-19-14-4-2-3-5-15(14)20-17/h2-10H,1H3,(H,18,21)(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5833 kcal/mol

Physical Properties
Molecular Weight: 275.335 g/mol	logS: -5.77099	SlogP: 3.34752	Reactive groups: 0

Topological Properties
Globularity: 0.065618	Sterimol/B1: 2.87517	Sterimol/B2: 3.41509	Sterimol/B3: 3.56226
Sterimol/B4: 8.6118	Sterimol/L: 14.3577

Surface and Volume Properties
Accessible surface: 517.218	Positive charged surface: 327.971	Negative charged surface: 189.248	Volume: 272.375
Hydrophobic surface: 410.704	Hydrophilic surface: 106.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01677608
ENAMINE-ZINC06584149