MMsINC Database Search


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MMsINC code: MMs03538168

Type: Neutral
Formula: C₁₄H₂₀N₄O₆

SMILES:

Oc1ccc(NC(=O)C(N)CN)cc1CN(CC(O)=O)CC(O)=O

InChI:

InChI=1/C14H20N4O6/c15-4-10(16)14(24)17-9-1-2-11(19)8(3-9)5-18(6-12(20)21)7-13(22)23/h1-3,10,19H,4-7,15-16H2,(H,17,24)(H,20,21)(H,22,23)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.048 kcal/mol

Physical Properties
Molecular Weight: 340.336 g/mol	logS: -0.47087	SlogP: -1.1457	Reactive groups: 0

Topological Properties
Globularity: 0.0547045	Sterimol/B1: 2.9966	Sterimol/B2: 3.38104	Sterimol/B3: 3.53545
Sterimol/B4: 7.87012	Sterimol/L: 15.932

Surface and Volume Properties
Accessible surface: 576.6	Positive charged surface: 401.405	Negative charged surface: 175.195	Volume: 299.25
Hydrophobic surface: 218.109	Hydrophilic surface: 358.491

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.