MMsINC Database Search


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MMsINC code: MMs00869996

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(C)c1ccccc1NC(=O)c1cccnc1NCCO

InChI:

InChI=1/C15H17N3O3/c1-21-13-7-3-2-6-12(13)18-15(20)11-5-4-8-16-14(11)17-9-10-19/h2-8,19H,9-10H2,1H3,(H,16,17)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9086 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.05229	SlogP: 1.7467	Reactive groups: 0

Topological Properties
Globularity: 0.0493024	Sterimol/B1: 2.25445	Sterimol/B2: 4.23372	Sterimol/B3: 4.71869
Sterimol/B4: 6.38726	Sterimol/L: 14.1443

Surface and Volume Properties
Accessible surface: 543.834	Positive charged surface: 409.939	Negative charged surface: 133.895	Volume: 273.5
Hydrophobic surface: 436.659	Hydrophilic surface: 107.175

Pharmacophoric Properties
Hydrogen bond donors: 3	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.