MMsINC Database Search


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MMsINC code: MMs01977454

Type: Neutral
Formula: C₁₁H₁₆N₅+

SMILES:

[nH+]1c2ncnc(N3CCCCCC3)c2[nH]c1

InChI:

InChI=1/C11H15N5/c1-2-4-6-16(5-3-1)11-9-10(13-7-12-9)14-8-15-11/h7-8H,1-6H2,(H,12,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.174 kcal/mol

Physical Properties
Molecular Weight: 218.284 g/mol	logS: -2.64214	SlogP: 1.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0871321	Sterimol/B1: 2.68408	Sterimol/B2: 3.16328	Sterimol/B3: 3.43259
Sterimol/B4: 6.68518	Sterimol/L: 12.0525

Surface and Volume Properties
Accessible surface: 419.351	Positive charged surface: 366.981	Negative charged surface: 52.3703	Volume: 215
Hydrophobic surface: 253.811	Hydrophilic surface: 165.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01977455
IFLAB-ZINC00213832