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MMsINC code: MMs03106902

Type: Ionized
Formula: C₁₆H₁₈N₅O+

SMILES:

O(C)c1ccccc1-c1cncnc1NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C16H17N5O/c1-22-15-5-3-2-4-13(15)14-9-18-11-21-16(14)19-7-6-12-8-17-10-20-12/h2-5,8-11H,6-7H2,1H3,(H,17,20)(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3766 kcal/mol

Physical Properties
Molecular Weight: 296.354 g/mol	logS: -3.43434	SlogP: 1.94897	Reactive groups: 0

Topological Properties
Globularity: 0.181852	Sterimol/B1: 2.35896	Sterimol/B2: 4.15053	Sterimol/B3: 6.86822
Sterimol/B4: 7.42295	Sterimol/L: 14.4522

Surface and Volume Properties
Accessible surface: 578.772	Positive charged surface: 484.151	Negative charged surface: 94.0939	Volume: 293.25
Hydrophobic surface: 395.531	Hydrophilic surface: 183.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03106901
PUBCHEM-ZINC04239457