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MMsINC code: MMs03289577

Type: Ionized
Formula: C₁₇H₂₀N₅O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc([nH]c2ccc1)-c1cccnc1

InChI:

InChI=1/C17H19N5O/c1-22(2)10-9-19-17(23)13-6-3-7-14-15(13)21-16(20-14)12-5-4-8-18-11-12/h3-8,11H,9-10H2,1-2H3,(H,19,23)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2419 kcal/mol

Physical Properties
Molecular Weight: 310.381 g/mol	logS: -3.25173	SlogP: 0.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0596567	Sterimol/B1: 2.07217	Sterimol/B2: 4.75032	Sterimol/B3: 4.78917
Sterimol/B4: 8.4362	Sterimol/L: 14.8599

Surface and Volume Properties
Accessible surface: 578.387	Positive charged surface: 438.294	Negative charged surface: 140.092	Volume: 308.875
Hydrophobic surface: 444.396	Hydrophilic surface: 133.991

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03289576
PUBCHEM-ZINC05502549