MMsINC Database Search


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MMsINC code: MMs00850822

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O1CCCC1CNC(=O)CN1C(=O)c2c(NC1=O)cccc2

InChI:

InChI=1/C15H17N3O4/c19-13(16-8-10-4-3-7-22-10)9-18-14(20)11-5-1-2-6-12(11)17-15(18)21/h1-2,5-6,10H,3-4,7-9H2,(H,16,19)(H,17,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2797 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.6995	SlogP: 0.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0486001	Sterimol/B1: 2.56976	Sterimol/B2: 3.03107	Sterimol/B3: 3.99958
Sterimol/B4: 5.80276	Sterimol/L: 17.6468

Surface and Volume Properties
Accessible surface: 541.727	Positive charged surface: 365.458	Negative charged surface: 176.268	Volume: 274
Hydrophobic surface: 393.995	Hydrophilic surface: 147.732

Pharmacophoric Properties
Hydrogen bond donors: 2	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.