MMsINC Database Search


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MMsINC code: MMs01924244

Type: Neutral
Formula: C₁₄H₁₈N₅+

SMILES:

[NH+](CCNc1ncnc2c1[nH]c1c2cccc1)(C)C

InChI:

InChI=1/C14H17N5/c1-19(2)8-7-15-14-13-12(16-9-17-14)10-5-3-4-6-11(10)18-13/h3-6,9,18H,7-8H2,1-2H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6722 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -2.37434	SlogP: 0.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0205619	Sterimol/B1: 2.36499	Sterimol/B2: 3.1506	Sterimol/B3: 3.83619
Sterimol/B4: 6.69698	Sterimol/L: 16.7665

Surface and Volume Properties
Accessible surface: 511.338	Positive charged surface: 393.983	Negative charged surface: 112.552	Volume: 261
Hydrophobic surface: 349.172	Hydrophilic surface: 162.166

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

MMs01924245
IBS-ZINC05144317