MMsINC Database Search


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MMsINC code: MMs02238939

Type: Neutral
Formula: C₁₇H₁₈N₅+

SMILES:

[nH+]1c(N)c(cc(Cc2ccncc2)c1N)Cc1ccncc1

InChI:

InChI=1/C17H17N5/c18-16-14(9-12-1-5-20-6-2-12)11-15(17(19)22-16)10-13-3-7-21-8-4-13/h1-8,11H,9-10H2,(H4,18,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9918 kcal/mol

Physical Properties
Molecular Weight: 292.366 g/mol	logS: -1.25621	SlogP: 1.63664	Reactive groups: 0

Topological Properties
Globularity: 0.125073	Sterimol/B1: 2.21554	Sterimol/B2: 3.26431	Sterimol/B3: 5.41262
Sterimol/B4: 5.64677	Sterimol/L: 16.5958

Surface and Volume Properties
Accessible surface: 539.624	Positive charged surface: 429.17	Negative charged surface: 110.455	Volume: 294.875
Hydrophobic surface: 379.338	Hydrophilic surface: 160.286

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

MMs02238940
NCID-ZINC01581667