MMsINC Database Search


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MMsINC code: MMs01931892

Type: Neutral
Formula: C₁₆H₂₀N₅+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C)C

InChI:

InChI=1/C16H19N5/c1-11-3-4-12-13(9-11)19-15-14(12)17-10-18-16(15)21-7-5-20(2)6-8-21/h3-4,9-10,19H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0758 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.12805	SlogP: 0.75422	Reactive groups: 0

Topological Properties
Globularity: 0.0384739	Sterimol/B1: 2.37702	Sterimol/B2: 3.04012	Sterimol/B3: 3.84165
Sterimol/B4: 8.36123	Sterimol/L: 15.717

Surface and Volume Properties
Accessible surface: 529.35	Positive charged surface: 410.58	Negative charged surface: 113.445	Volume: 285.875
Hydrophobic surface: 398.994	Hydrophilic surface: 130.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01931893
IBS-ZINC05215646