MMsINC Database Search


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

MMsINC code: MMs00704711

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(c2nc([nH]c12)CN(Cc1ccccc1)C)C

InChI:

InChI=1/C15H17N5O2/c1-19(8-10-6-4-3-5-7-10)9-11-16-12-13(17-11)20(2)15(22)18-14(12)21/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3272 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -2.37148	SlogP: 1.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0912677	Sterimol/B1: 2.05237	Sterimol/B2: 3.69626	Sterimol/B3: 3.73263
Sterimol/B4: 6.97954	Sterimol/L: 15.4003

Surface and Volume Properties
Accessible surface: 537.533	Positive charged surface: 374.885	Negative charged surface: 162.648	Volume: 278.75
Hydrophobic surface: 357.382	Hydrophilic surface: 180.151

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00704712
CHEMBRIDGE-ZINC02219789