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MMsINC code: MMs01786136

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H17N3O3/c1-9(13(18)19)17-14(20)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,16H,6-7H2,1H3,(H,18,19)(H2,15,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3829 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -2.04665	SlogP: 1.48267	Reactive groups: 1

Topological Properties
Globularity: 0.0458191	Sterimol/B1: 2.13158	Sterimol/B2: 3.56449	Sterimol/B3: 4.34313
Sterimol/B4: 5.80892	Sterimol/L: 16.8567

Surface and Volume Properties
Accessible surface: 526.837	Positive charged surface: 334.072	Negative charged surface: 187.913	Volume: 261
Hydrophobic surface: 304.343	Hydrophilic surface: 222.494

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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

MMs01786137
IBS-ZINC02105433