MMsINC Database Search


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

MMsINC code: MMs00103628

Type: Neutral
Formula: C₁₈H₁₃N₅O

SMILES:

O=C(Nc1cc2nn(nc2cc1)-c1ccccc1)c1cccnc1

InChI:

InChI=1/C18H13N5O/c24-18(13-5-4-10-19-12-13)20-14-8-9-16-17(11-14)22-23(21-16)15-6-2-1-3-7-15/h1-12H,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.116 kcal/mol

Physical Properties
Molecular Weight: 315.336 g/mol	logS: -3.58638	SlogP: 3.0678	Reactive groups: 0

Topological Properties
Globularity: 0.0080881	Sterimol/B1: 2.53052	Sterimol/B2: 2.81103	Sterimol/B3: 3.55006
Sterimol/B4: 5.05697	Sterimol/L: 19.8572

Surface and Volume Properties
Accessible surface: 565.948	Positive charged surface: 324.926	Negative charged surface: 241.022	Volume: 294.625
Hydrophobic surface: 466.845	Hydrophilic surface: 99.103

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.