MMsINC Database Search


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

MMsINC code: MMs00073658

Type: Tautomer
Formula: C₁₉H₁₁N₅

SMILES:

n12c(nc3c1cccc3)C(C#N)=C(C(C#N)=C2N)c1ccccc1

InChI:

InChI=1/C19H11N5/c20-10-13-17(12-6-2-1-3-7-12)14(11-21)19-23-15-8-4-5-9-16(15)24(19)18(13)22/h1-9H,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.972 kcal/mol

Physical Properties
Molecular Weight: 309.332 g/mol	logS: -5.02873	SlogP: 3.13517	Reactive groups: 0

Topological Properties
Globularity: 0.0389623	Sterimol/B1: 3.30237	Sterimol/B2: 3.33001	Sterimol/B3: 5.1159
Sterimol/B4: 5.61629	Sterimol/L: 16.0778

Surface and Volume Properties
Accessible surface: 525.188	Positive charged surface: 264.855	Negative charged surface: 260.333	Volume: 291.75
Hydrophobic surface: 349.668	Hydrophilic surface: 175.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00073657
ASINEX-ZINC00093177