MMsINC Database Search


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MMsINC code: MMs02294360

Type: Neutral
Formula: C₁₈H₂₀N₅+

SMILES:

[nH+]1c(N)c(N)c(NC(c2ccccc2)c2ccccc2)cc1N

InChI:

InChI=1/C18H19N5/c19-15-11-14(16(20)18(21)23-15)22-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,17H,20H2,(H5,19,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1374 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -3.21977	SlogP: 2.5443	Reactive groups: 0

Topological Properties
Globularity: 0.228236	Sterimol/B1: 2.68511	Sterimol/B2: 3.77398	Sterimol/B3: 5.05594
Sterimol/B4: 8.15758	Sterimol/L: 14.2754

Surface and Volume Properties
Accessible surface: 562.961	Positive charged surface: 380.014	Negative charged surface: 182.948	Volume: 311.75
Hydrophobic surface: 353.288	Hydrophilic surface: 209.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02294361
NCID-ZINC01655772