MMsINC Database Search


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

MMsINC code: MMs01004666

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O=C1N(C2CCCCCC2)C(=O)Nc2nc3cc(NC(=O)C)ccc3nc12

InChI:

InChI=1/C19H21N5O3/c1-11(25)20-12-8-9-14-15(10-12)22-17-16(21-14)18(26)24(19(27)23-17)13-6-4-2-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,20,25)(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5074 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -3.7911	SlogP: 3.2987	Reactive groups: 0

Topological Properties
Globularity: 0.0364703	Sterimol/B1: 2.95493	Sterimol/B2: 3.85794	Sterimol/B3: 3.91067
Sterimol/B4: 5.90718	Sterimol/L: 19.4791

Surface and Volume Properties
Accessible surface: 598.685	Positive charged surface: 394.483	Negative charged surface: 204.202	Volume: 332.125
Hydrophobic surface: 402.966	Hydrophilic surface: 195.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.