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MMsINC code: MMs01534961

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O=C1NC(=O)N(c2nc(cc(c12)C(O)=O)-c1ccccc1)CCC

InChI:

InChI=1/C17H15N3O4/c1-2-8-20-14-13(15(21)19-17(20)24)11(16(22)23)9-12(18-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,22,23)(H,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2594 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.77859	SlogP: 2.5266	Reactive groups: 0

Topological Properties
Globularity: 0.0457564	Sterimol/B1: 1.969	Sterimol/B2: 2.4682	Sterimol/B3: 3.31753
Sterimol/B4: 10.7511	Sterimol/L: 13.5351

Surface and Volume Properties
Accessible surface: 536.325	Positive charged surface: 309.01	Negative charged surface: 221.631	Volume: 291.375
Hydrophobic surface: 309.262	Hydrophilic surface: 227.063

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01534962
ENAMINE-ZINC04207377