MMsINC Database Search


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MMsINC code: MMs01725707

Type: Ionized
Formula: C₁₁H₁₇N₄O₄+

SMILES:

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

InChI:

InChI=1/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/p+1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2799 kcal/mol

Physical Properties
Molecular Weight: 269.281 g/mol	logS: -1.10658	SlogP: -4.1254	Reactive groups: 0

Topological Properties
Globularity: 0.324751	Sterimol/B1: 2.47052	Sterimol/B2: 4.08105	Sterimol/B3: 4.45164
Sterimol/B4: 7.22446	Sterimol/L: 10.0578

Surface and Volume Properties
Accessible surface: 458.385	Positive charged surface: 288.191	Negative charged surface: 170.194	Volume: 240.5
Hydrophobic surface: 176.663	Hydrophilic surface: 281.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01725706
FDA-ZINC01870711