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MMsINC code: MMs03756105

Type: Ionized
Formula: C₁₇H₁₉N₄O+

SMILES:

O=C(NCC[NH2+]Cc1c2c([nH]c1)cccc2)c1cccnc1

InChI:

InChI=1/C17H18N4O/c22-17(13-4-3-7-18-10-13)20-9-8-19-11-14-12-21-16-6-2-1-5-15(14)16/h1-7,10,12,19,21H,8-9,11H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5696 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -2.07322	SlogP: 1.3227	Reactive groups: 0

Topological Properties
Globularity: 0.02521	Sterimol/B1: 2.57091	Sterimol/B2: 3.04312	Sterimol/B3: 3.44292
Sterimol/B4: 6.9117	Sterimol/L: 18.9688

Surface and Volume Properties
Accessible surface: 580.59	Positive charged surface: 396.966	Negative charged surface: 179.098	Volume: 297.625
Hydrophobic surface: 439.34	Hydrophilic surface: 141.25

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03756104
PUBCHEM-ZINC06476426