MMsINC Database Search


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

MMsINC code: MMs00407948

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1ccccc1)C

InChI:

InChI=1/C16H17N5O3/c1-19-14-13(15(23)20(2)16(19)24)21(10-17-14)9-8-12(22)18-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4792 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.56668	SlogP: 1.8201	Reactive groups: 0

Topological Properties
Globularity: 0.047085	Sterimol/B1: 3.21553	Sterimol/B2: 3.55703	Sterimol/B3: 3.71676
Sterimol/B4: 6.32435	Sterimol/L: 17.9346

Surface and Volume Properties
Accessible surface: 573.486	Positive charged surface: 409.378	Negative charged surface: 164.108	Volume: 300.875
Hydrophobic surface: 442.443	Hydrophilic surface: 131.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.