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MMsINC code: MMs01645017

Type: Neutral
Formula: C₁₇H₁₄N₅+

SMILES:

[nH+]1cc[nH]c1-c1c(n[nH]c1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C17H13N5/c1-2-4-12(5-3-1)15-14(17-19-10-11-20-17)16(22-21-15)13-6-8-18-9-7-13/h1-11H,(H,19,20)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1706 kcal/mol

Physical Properties
Molecular Weight: 288.334 g/mol	logS: -4.61863	SlogP: 2.9479	Reactive groups: 0

Topological Properties
Globularity: 0.0969289	Sterimol/B1: 3.32325	Sterimol/B2: 3.54122	Sterimol/B3: 4.36856
Sterimol/B4: 5.68097	Sterimol/L: 14.966

Surface and Volume Properties
Accessible surface: 517.577	Positive charged surface: 373.226	Negative charged surface: 144.351	Volume: 282.125
Hydrophobic surface: 371.083	Hydrophilic surface: 146.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01645018
ENAMINE-ZINC05902639