MMsINC Database Search


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MMsINC code: MMs02238937

Type: Neutral
Formula: C₁₇H₁₈N₅+

SMILES:

[nH+]1c(N)c(cc(Cc2ncccc2)c1N)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9882 kcal/mol

Physical Properties
Molecular Weight: 292.366 g/mol	logS: -1.56205	SlogP: 1.63664	Reactive groups: 0

Topological Properties
Globularity: 0.0727788	Sterimol/B1: 2.584	Sterimol/B2: 2.58447	Sterimol/B3: 4.84132
Sterimol/B4: 5.50746	Sterimol/L: 16.9372

Surface and Volume Properties
Accessible surface: 540.613	Positive charged surface: 396.463	Negative charged surface: 144.15	Volume: 291.625
Hydrophobic surface: 416.235	Hydrophilic surface: 124.378

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

MMs02238938
NCID-ZINC01581666