MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01615919

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C16H15N5O2/c1-23-15-8-2-12(3-9-15)10-16(22)18-13-4-6-14(7-5-13)21-11-17-19-20-21/h2-9,11H,10H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4752 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -3.13517	SlogP: 1.85207	Reactive groups: 0

Topological Properties
Globularity: 0.0429848	Sterimol/B1: 2.76959	Sterimol/B2: 3.5119	Sterimol/B3: 4.15918
Sterimol/B4: 6.21921	Sterimol/L: 18.3728

Surface and Volume Properties
Accessible surface: 562.104	Positive charged surface: 324.191	Negative charged surface: 204.12	Volume: 287.125
Hydrophobic surface: 463.742	Hydrophilic surface: 98.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.