MMsINC Database Search


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

MMsINC code: MMs01692950

Type: Neutral
Formula: C₂₂H₁₅N₅O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H15N5O2/c28-21-16-6-2-1-5-15(16)19(26-27-21)22(29)23-14-11-9-13(10-12-14)20-24-17-7-3-4-8-18(17)25-20/h1-12H,(H,23,29)(H,24,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.151 kcal/mol

Physical Properties
Molecular Weight: 381.395 g/mol	logS: -7.29324	SlogP: 3.3161	Reactive groups: 0

Topological Properties
Globularity: 0.00963444	Sterimol/B1: 2.097	Sterimol/B2: 2.49735	Sterimol/B3: 3.30686
Sterimol/B4: 7.09746	Sterimol/L: 20.7173

Surface and Volume Properties
Accessible surface: 633.045	Positive charged surface: 350.493	Negative charged surface: 282.552	Volume: 346.25
Hydrophobic surface: 461.808	Hydrophilic surface: 171.237

Pharmacophoric Properties
Hydrogen bond donors: 4	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.