MMsINC Database Search


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MMsINC code: MMs01087266

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

Oc1cc2c([nH]cc2CC(N)C(=O)NC(C(O)=O)C)cc1

InChI:

InChI=1/C14H17N3O4/c1-7(14(20)21)17-13(19)11(15)4-8-6-16-12-3-2-9(18)5-10(8)12/h2-3,5-7,11,16,18H,4,15H2,1H3,(H,17,19)(H,20,21)/t7-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.189 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.53484	SlogP: 0.33257	Reactive groups: 0

Topological Properties
Globularity: 0.0632809	Sterimol/B1: 2.11563	Sterimol/B2: 4.5899	Sterimol/B3: 4.91638
Sterimol/B4: 5.53835	Sterimol/L: 14.9349

Surface and Volume Properties
Accessible surface: 530.187	Positive charged surface: 329.347	Negative charged surface: 196.276	Volume: 269
Hydrophobic surface: 240.496	Hydrophilic surface: 289.691

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.