MMsINC Database Search


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MMsINC code: MMs01734648

Type: Neutral
Formula: C₁₈H₁₈N₅+

SMILES:

[nH+]1c2cc(Nc3nnc(c4c3cccc4)C)ccc2n(C)c1C

InChI:

InChI=1/C18H17N5/c1-11-14-6-4-5-7-15(14)18(22-21-11)20-13-8-9-17-16(10-13)19-12(2)23(17)3/h4-10H,1-3H3,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1067 kcal/mol

Physical Properties
Molecular Weight: 304.377 g/mol	logS: -4.52402	SlogP: 3.65524	Reactive groups: 0

Topological Properties
Globularity: 0.0278635	Sterimol/B1: 2.19654	Sterimol/B2: 2.46404	Sterimol/B3: 4.01609
Sterimol/B4: 7.4677	Sterimol/L: 16.6983

Surface and Volume Properties
Accessible surface: 562.179	Positive charged surface: 364.919	Negative charged surface: 186.721	Volume: 305
Hydrophobic surface: 448.013	Hydrophilic surface: 114.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01734649
IBS-ZINC00303216