MMsINC Database Search


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

MMsINC code: MMs01747245

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H15N5O2/c1-12-5-7-13(8-6-12)16-10-17(22-18(21-16)19-11-20-22)14-3-2-4-15(9-14)23(24)25/h2-11,17H,1H3,(H,19,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.85 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -5.79575	SlogP: 3.64622	Reactive groups: 0

Topological Properties
Globularity: 0.0920563	Sterimol/B1: 3.51305	Sterimol/B2: 3.68892	Sterimol/B3: 4.45327
Sterimol/B4: 7.8843	Sterimol/L: 16.2923

Surface and Volume Properties
Accessible surface: 567.477	Positive charged surface: 297.192	Negative charged surface: 270.286	Volume: 305.375
Hydrophobic surface: 378.107	Hydrophilic surface: 189.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.