MMsINC Database Search


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

MMsINC code: MMs03929987

Type: Neutral
Formula: C₁₂H₁₂N₄O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1[nH]ncc1

InChI:

InChI=1/C12H12N4O/c1-9(10-5-3-2-4-6-10)14-16-12(17)11-7-8-13-15-11/h2-8H,1H3,(H,13,15)(H,16,17)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6027 kcal/mol

Physical Properties
Molecular Weight: 228.255 g/mol	logS: -2.43327	SlogP: 1.5637	Reactive groups: 0

Topological Properties
Globularity: 0.00387142	Sterimol/B1: 2.02067	Sterimol/B2: 2.1027	Sterimol/B3: 2.51208
Sterimol/B4: 6.27653	Sterimol/L: 15.9834

Surface and Volume Properties
Accessible surface: 452.556	Positive charged surface: 256.848	Negative charged surface: 195.708	Volume: 220.25
Hydrophobic surface: 335.968	Hydrophilic surface: 116.588

Pharmacophoric Properties
Hydrogen bond donors: 3	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.