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MMsINC code: MMs01977473

Type: Neutral
Formula: C₁₅H₁₉N₆+

SMILES:

[NH+](Cc1ccccc1)(CCNc1ncnc2[nH]cnc12)C

InChI:

InChI=1/C15H18N6/c1-21(9-12-5-3-2-4-6-12)8-7-16-14-13-15(18-10-17-13)20-11-19-14/h2-6,10-11H,7-9H2,1H3,(H2,16,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4199 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.22106	SlogP: 0.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0584163	Sterimol/B1: 2.1197	Sterimol/B2: 2.85102	Sterimol/B3: 5.01867
Sterimol/B4: 5.34378	Sterimol/L: 17.6516

Surface and Volume Properties
Accessible surface: 553.54	Positive charged surface: 430.408	Negative charged surface: 123.132	Volume: 286.75
Hydrophobic surface: 384.448	Hydrophilic surface: 169.092

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

MMs01977475
IFLAB-ZINC00213922