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MMsINC code: MMs00438587

Type: Ionized
Formula: C₁₂H₁₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)C)C(=O)Nc1ncccc1

InChI:

InChI=1/C12H16N4O2/c1-15-6-8-16(9-7-15)12(18)11(17)14-10-4-2-3-5-13-10/h2-5H,6-9H2,1H3,(H,13,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2044 kcal/mol

Physical Properties
Molecular Weight: 249.294 g/mol	logS: -0.72901	SlogP: -1.623	Reactive groups: 0

Topological Properties
Globularity: 0.0687522	Sterimol/B1: 2.50494	Sterimol/B2: 2.7812	Sterimol/B3: 4.69655
Sterimol/B4: 5.38576	Sterimol/L: 15.5054

Surface and Volume Properties
Accessible surface: 488.339	Positive charged surface: 377.68	Negative charged surface: 110.659	Volume: 242.625
Hydrophobic surface: 346.829	Hydrophilic surface: 141.51

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00438586
ASINEX-ZINC05027184