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MMsINC code: MMs00484429

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C14H17N3O3/c15-6-5-13(18)17-12(14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7,15H2,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.551 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.4515	SlogP: 0.62857	Reactive groups: 0

Topological Properties
Globularity: 0.181982	Sterimol/B1: 2.31649	Sterimol/B2: 3.21632	Sterimol/B3: 5.13458
Sterimol/B4: 9.01822	Sterimol/L: 11.7965

Surface and Volume Properties
Accessible surface: 505.036	Positive charged surface: 326.816	Negative charged surface: 175.424	Volume: 262
Hydrophobic surface: 279.803	Hydrophilic surface: 225.233

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: no related molecules available.