MMsINC Database Search


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MMsINC code: MMs02828602

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(nc1)CC1NC(=O)CNC1=O

InChI:

InChI=1/C17H17N3O3/c21-16-10-19-17(22)15(20-16)8-13-6-7-14(9-18-13)23-11-12-4-2-1-3-5-12/h1-7,9,15H,8,10-11H2,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.375 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.62695	SlogP: 1.08407	Reactive groups: 0

Topological Properties
Globularity: 0.0452059	Sterimol/B1: 3.60416	Sterimol/B2: 3.76937	Sterimol/B3: 4.50265
Sterimol/B4: 5.05445	Sterimol/L: 18.1244

Surface and Volume Properties
Accessible surface: 569.015	Positive charged surface: 351.665	Negative charged surface: 217.35	Volume: 292.25
Hydrophobic surface: 413.351	Hydrophilic surface: 155.664

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.