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MMsINC code: MMs00468608

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)CCC(=O)N

InChI:

InChI=1/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3808 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.24047	SlogP: 0.54527	Reactive groups: 0

Topological Properties
Globularity: 0.0453302	Sterimol/B1: 2.91766	Sterimol/B2: 3.4789	Sterimol/B3: 4.16017
Sterimol/B4: 6.15377	Sterimol/L: 16.4955

Surface and Volume Properties
Accessible surface: 549.726	Positive charged surface: 341.227	Negative charged surface: 204.889	Volume: 278.375
Hydrophobic surface: 281.42	Hydrophilic surface: 268.306

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs00468609
AURORAFEINCHEMIE-ZINC04090721