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MMsINC code: MMs00256985

Type: Ionized
Formula: C₁₂H₁₉N₄O₂+

SMILES:

O=C(NCCC[NH+](C)C)c1cc(ncc1)\C=N\O

InChI:

InChI=1/C12H18N4O2/c1-16(2)7-3-5-14-12(17)10-4-6-13-11(8-10)9-15-18/h4,6,8-9,18H,3,5,7H2,1-2H3,(H,14,17)/p+1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8606 kcal/mol

Physical Properties
Molecular Weight: 251.31 g/mol	logS: -0.32239	SlogP: -0.8459	Reactive groups: 0

Topological Properties
Globularity: 0.0498536	Sterimol/B1: 2.25322	Sterimol/B2: 2.31504	Sterimol/B3: 4.67499
Sterimol/B4: 5.76301	Sterimol/L: 18.0578

Surface and Volume Properties
Accessible surface: 529.847	Positive charged surface: 417.458	Negative charged surface: 112.389	Volume: 253.125
Hydrophobic surface: 305.27	Hydrophilic surface: 224.577

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00256984
ASINEX-ZINC01777522