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MMsINC code: MMs03506865

Type: Ionized
Formula: C₁₂H₁₉N₄O₄+

SMILES:

O=C1NC(=O)CN(C1)C(C([NH+]1CC(=O)NC(=O)C1)C)C

InChI:

InChI=1/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6267 kcal/mol

Physical Properties
Molecular Weight: 283.308 g/mol	logS: -1.43379	SlogP: -3.7369	Reactive groups: 0

Topological Properties
Globularity: 0.338104	Sterimol/B1: 2.55878	Sterimol/B2: 4.10397	Sterimol/B3: 4.34636
Sterimol/B4: 7.12361	Sterimol/L: 9.68969

Surface and Volume Properties
Accessible surface: 468.169	Positive charged surface: 283.064	Negative charged surface: 185.105	Volume: 258.625
Hydrophobic surface: 179.938	Hydrophilic surface: 288.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03506864
PUBCHEM-ZINC06036907