MMsINC Database Search


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MMsINC code: MMs00630105

Type: Neutral
Formula: C₁₅H₁₉N₆+

SMILES:

[NH+](CCNc1ncnc2n(ncc12)-c1ccccc1)(C)C

InChI:

InChI=1/C15H18N6/c1-20(2)9-8-16-14-13-10-19-21(15(13)18-11-17-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9051 kcal/mol

Physical Properties
Molecular Weight: 283.359 g/mol	logS: -3.03405	SlogP: 0.3719	Reactive groups: 0

Topological Properties
Globularity: 0.0148837	Sterimol/B1: 2.4011	Sterimol/B2: 3.80077	Sterimol/B3: 3.81804
Sterimol/B4: 5.11966	Sterimol/L: 18.6384

Surface and Volume Properties
Accessible surface: 555.429	Positive charged surface: 428.854	Negative charged surface: 120.896	Volume: 285.875
Hydrophobic surface: 413.622	Hydrophilic surface: 141.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00630106
CHEMBRIDGE-ZINC00487759