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MMsINC code: MMs03106923

Type: Ionized
Formula: C₁₆H₁₆N₅O₂+

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C16H15N5O2/c1-2-14-15(23-10-22-14)5-11(1)13-7-18-9-21-16(13)19-4-3-12-6-17-8-20-12/h1-2,5-9H,3-4,10H2,(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)=49.1434 kcal/mol

Physical Properties
Molecular Weight: 310.337 g/mol	logS: -3.33906	SlogP: 1.66907	Reactive groups: 0

Topological Properties
Globularity: 0.0868555	Sterimol/B1: 2.62577	Sterimol/B2: 4.85591	Sterimol/B3: 5.06554
Sterimol/B4: 6.41942	Sterimol/L: 16.2298

Surface and Volume Properties
Accessible surface: 571.107	Positive charged surface: 467.586	Negative charged surface: 103.521	Volume: 289
Hydrophobic surface: 329.804	Hydrophilic surface: 241.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03106922
PUBCHEM-ZINC04239482