MMsINC Database Search


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

MMsINC code: MMs01943121

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(NC(=O)N)c2)-c1ccccc1)C

InChI:

InChI=1/C15H15N5O3/c1-18-10-8-20(17-14(16)22)12(9-6-4-3-5-7-9)11(10)13(21)19(2)15(18)23/h3-8H,1-2H3,(H3,16,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.65018 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -2.69003	SlogP: 1.4191	Reactive groups: 0

Topological Properties
Globularity: 0.0423612	Sterimol/B1: 2.88617	Sterimol/B2: 2.94795	Sterimol/B3: 3.7762
Sterimol/B4: 7.93291	Sterimol/L: 12.6075

Surface and Volume Properties
Accessible surface: 519.858	Positive charged surface: 351.084	Negative charged surface: 168.775	Volume: 279.25
Hydrophobic surface: 327.31	Hydrophilic surface: 192.548

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.