MMsINC Database Search


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MMsINC code: MMs03379820

Type: Ionized
Formula: C₁₄H₁₆N₃O₅+

SMILES:

OC1c2n(c3c(c2COC(=O)N)C(=O)C=C(C)C3=O)CC1[NH3+]

InChI:

InChI=1/C14H15N3O5/c1-5-2-8(18)9-6(4-22-14(16)21)10-13(20)7(15)3-17(10)11(9)12(5)19/h2,7,13,20H,3-4,15H2,1H3,(H2,16,21)/p+1/t7-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8378 kcal/mol

Physical Properties
Molecular Weight: 306.298 g/mol	logS: -1.22515	SlogP: -0.3055	Reactive groups: 1

Topological Properties
Globularity: 0.0522276	Sterimol/B1: 2.88435	Sterimol/B2: 3.27371	Sterimol/B3: 4.70708
Sterimol/B4: 6.0993	Sterimol/L: 14.4643

Surface and Volume Properties
Accessible surface: 506.613	Positive charged surface: 340.893	Negative charged surface: 165.72	Volume: 266.375
Hydrophobic surface: 230.984	Hydrophilic surface: 275.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03379819
PUBCHEM-ZINC05766823