MMsINC Database Search


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MMsINC code: MMs01132976

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

o1cccc1C(=O)\N=C(/OCCC)\NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2914 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.88022	SlogP: 2.6536	Reactive groups: 0

Topological Properties
Globularity: 0.0937407	Sterimol/B1: 2.46392	Sterimol/B2: 3.42239	Sterimol/B3: 3.87867
Sterimol/B4: 10.1411	Sterimol/L: 15.1193

Surface and Volume Properties
Accessible surface: 574.152	Positive charged surface: 380.351	Negative charged surface: 193.802	Volume: 279.125
Hydrophobic surface: 471.377	Hydrophilic surface: 102.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.