MMsINC Database Search


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MMsINC code: MMs00179732

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(CC(O)Cn1ccnc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H19N3O3/c1-11-16-7-8-18(11)9-14(20)10-21-15-5-3-13(4-6-15)17-12(2)19/h3-8,14,20H,9-10H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.066 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -1.72703	SlogP: 1.85622	Reactive groups: 0

Topological Properties
Globularity: 0.0459344	Sterimol/B1: 2.1747	Sterimol/B2: 3.49061	Sterimol/B3: 4.1269
Sterimol/B4: 5.96104	Sterimol/L: 18.832

Surface and Volume Properties
Accessible surface: 556.411	Positive charged surface: 369.6	Negative charged surface: 186.81	Volume: 283.5
Hydrophobic surface: 428.911	Hydrophilic surface: 127.5

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.