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MMsINC code: MMs00761010

Type: Ionized
Formula: C₁₃H₁₉N₄O₂+

SMILES:

O=C(N)C1CC[NH+](CC1)CC(=O)Nc1ncccc1

InChI:

InChI=1/C13H18N4O2/c14-13(19)10-4-7-17(8-5-10)9-12(18)16-11-3-1-2-6-15-11/h1-3,6,10H,4-5,7-9H2,(H2,14,19)(H,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6356 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -1.10101	SlogP: -1.1997	Reactive groups: 0

Topological Properties
Globularity: 0.0536651	Sterimol/B1: 2.86753	Sterimol/B2: 3.81695	Sterimol/B3: 3.82345
Sterimol/B4: 4.07455	Sterimol/L: 16.5869

Surface and Volume Properties
Accessible surface: 508.811	Positive charged surface: 376.693	Negative charged surface: 132.118	Volume: 258.125
Hydrophobic surface: 327.079	Hydrophilic surface: 181.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00761009
CHEMBRIDGE-ZINC04058435