MMsINC Database Search


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MMsINC code: MMs03077856

Type: Neutral
Formula: C₁₅H₁₅N₃O₄

SMILES:

O(C(=O)c1ccc(cc1)C1NC(Cc2nc[nH]c12)C(O)=O)C

InChI:

InChI=1/C15H15N3O4/c1-22-15(21)9-4-2-8(3-5-9)12-13-10(16-7-17-13)6-11(18-12)14(19)20/h2-5,7,11-12,18H,6H2,1H3,(H,16,17)(H,19,20)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0447 kcal/mol

Physical Properties
Molecular Weight: 301.302 g/mol	logS: -2.36478	SlogP: 0.98007	Reactive groups: 0

Topological Properties
Globularity: 0.0945321	Sterimol/B1: 3.00651	Sterimol/B2: 4.2608	Sterimol/B3: 5.40718
Sterimol/B4: 5.87509	Sterimol/L: 13.9774

Surface and Volume Properties
Accessible surface: 512.974	Positive charged surface: 357.71	Negative charged surface: 155.263	Volume: 269.25
Hydrophobic surface: 323.143	Hydrophilic surface: 189.831

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.