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MMsINC code: MMs01793203

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C16H17N3O4/c20-14(19-8-3-6-13(19)16(22)23)7-9-18-10-17-12-5-2-1-4-11(12)15(18)21/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4602 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.47846	SlogP: 1.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0766843	Sterimol/B1: 2.23935	Sterimol/B2: 3.7372	Sterimol/B3: 4.76461
Sterimol/B4: 5.37122	Sterimol/L: 16.6089

Surface and Volume Properties
Accessible surface: 547.824	Positive charged surface: 356.448	Negative charged surface: 191.376	Volume: 286.5
Hydrophobic surface: 375.862	Hydrophilic surface: 171.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01793204
IBS-ZINC02132260