MMsINC Database Search


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MMsINC code: MMs02712442

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1cc(OC)ccc1NC(=O)NCc1ccncc1

InChI:

InChI=1/C15H17N3O3/c1-20-12-3-4-13(14(9-12)21-2)18-15(19)17-10-11-5-7-16-8-6-11/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2354 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.03871	SlogP: 2.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0377049	Sterimol/B1: 1.98401	Sterimol/B2: 3.40485	Sterimol/B3: 3.77188
Sterimol/B4: 8.10191	Sterimol/L: 17.2799

Surface and Volume Properties
Accessible surface: 550.777	Positive charged surface: 430.931	Negative charged surface: 119.846	Volume: 276.75
Hydrophobic surface: 452.885	Hydrophilic surface: 97.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.