MMsINC Database Search


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MMsINC code: MMs00636221

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H19N3O2/c1-2-4-16(21)20-15-8-6-14(7-9-15)17(22)19-12-13-5-3-10-18-11-13/h3,5-11H,2,4,12H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1283 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.96721	SlogP: 3.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0291447	Sterimol/B1: 3.18871	Sterimol/B2: 3.47098	Sterimol/B3: 3.66522
Sterimol/B4: 7.11442	Sterimol/L: 17.9029

Surface and Volume Properties
Accessible surface: 592.377	Positive charged surface: 401.781	Negative charged surface: 190.596	Volume: 294.5
Hydrophobic surface: 461.68	Hydrophilic surface: 130.697

Pharmacophoric Properties
Hydrogen bond donors: 2	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.