MMsINC Database Search


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

MMsINC code: MMs01042233

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3c(nc12)ccc(NC(=O)CC)c3C)C

InChI:

InChI=1/C16H17N5O3/c1-5-11(22)17-9-6-7-10-12(8(9)2)19-14-13(18-10)15(23)21(4)16(24)20(14)3/h6-7H,5H2,1-4H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4509 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.06099	SlogP: 1.92852	Reactive groups: 0

Topological Properties
Globularity: 0.0137993	Sterimol/B1: 2.54123	Sterimol/B2: 3.08751	Sterimol/B3: 3.97848
Sterimol/B4: 5.19786	Sterimol/L: 17.8625

Surface and Volume Properties
Accessible surface: 559.36	Positive charged surface: 402.602	Negative charged surface: 156.757	Volume: 295.75
Hydrophobic surface: 382.129	Hydrophilic surface: 177.231

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.