MMsINC Database Search


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

MMsINC code: MMs03663084

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(CC(=O)N)C(=O)N(c2ncn(c12)CC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.44701 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.062	SlogP: 1.5035	Reactive groups: 0

Topological Properties
Globularity: 0.151542	Sterimol/B1: 2.11375	Sterimol/B2: 2.18283	Sterimol/B3: 5.32386
Sterimol/B4: 9.61614	Sterimol/L: 12.5807

Surface and Volume Properties
Accessible surface: 549.937	Positive charged surface: 370.295	Negative charged surface: 179.642	Volume: 299.125
Hydrophobic surface: 351.618	Hydrophilic surface: 198.319

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.