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MMsINC code: MMs00484135

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

O=C(N)C(NC(=O)C[NH3+])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H16N4O2/c14-6-12(18)17-11(13(15)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,11,16H,5-6,14H2,(H2,15,19)(H,17,18)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1694 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -1.82791	SlogP: -1.07763	Reactive groups: 0

Topological Properties
Globularity: 0.229287	Sterimol/B1: 2.4606	Sterimol/B2: 3.77213	Sterimol/B3: 5.7323
Sterimol/B4: 6.57879	Sterimol/L: 11.9954

Surface and Volume Properties
Accessible surface: 497.774	Positive charged surface: 336.445	Negative charged surface: 158.46	Volume: 251.5
Hydrophobic surface: 247.692	Hydrophilic surface: 250.082

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00484134
BACHEM-ZINC02561047