MMsINC Database Search


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

MMsINC code: MMs02865462

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

Oc1c(cccc1-c1[nH]c2cc(ccc2n1)C(N)=N)-c1ccccc1

InChI:

InChI=1/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8473 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -7.00755	SlogP: 3.88657	Reactive groups: 0

Topological Properties
Globularity: 0.0159662	Sterimol/B1: 2.60154	Sterimol/B2: 3.00582	Sterimol/B3: 3.14812
Sterimol/B4: 7.43893	Sterimol/L: 18.4005

Surface and Volume Properties
Accessible surface: 581.62	Positive charged surface: 327.772	Negative charged surface: 248.786	Volume: 314.5
Hydrophobic surface: 409.819	Hydrophilic surface: 171.801

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02865463
PUBCHEM-ZINC02047577