MMsINC Database Search


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

MMsINC code: MMs00459658

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

O=C(NCc1ccccc1)c1ccccc1NC(=O)c1[nH]nnn1

InChI:

InChI=1/C16H14N6O2/c23-15(17-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)18-16(24)14-19-21-22-20-14/h1-9H,10H2,(H,17,23)(H,18,24)(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9348 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -3.0513	SlogP: 1.6484	Reactive groups: 0

Topological Properties
Globularity: 0.0509285	Sterimol/B1: 3.56623	Sterimol/B2: 3.91864	Sterimol/B3: 4.98376
Sterimol/B4: 6.3198	Sterimol/L: 16.9899

Surface and Volume Properties
Accessible surface: 562.642	Positive charged surface: 287.109	Negative charged surface: 241.798	Volume: 290.25
Hydrophobic surface: 407.564	Hydrophilic surface: 155.078

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.