MMsINC Database Search


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MMsINC code: MMs03077864

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C)c1ccc(OC)cc1C1NC(Cc2nc[nH]c12)C(O)=O

InChI:

InChI=1/C15H17N3O4/c1-21-8-3-4-12(22-2)9(5-8)13-14-10(16-7-17-14)6-11(18-13)15(19)20/h3-5,7,11,13,18H,6H2,1-2H3,(H,16,17)(H,19,20)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3404 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.08381	SlogP: 1.21067	Reactive groups: 0

Topological Properties
Globularity: 0.395189	Sterimol/B1: 2.49188	Sterimol/B2: 3.82444	Sterimol/B3: 5.86379
Sterimol/B4: 8.50276	Sterimol/L: 11.2224

Surface and Volume Properties
Accessible surface: 516.674	Positive charged surface: 397.417	Negative charged surface: 119.257	Volume: 275.375
Hydrophobic surface: 352.136	Hydrophilic surface: 164.538

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.