MMsINC Database Search


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

MMsINC code: MMs00140126

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

Oc1ccccc1Nc1nc(N)c2c(n1)cccc2

InChI:

InChI=1/C14H12N4O/c15-13-9-5-1-2-6-10(9)16-14(18-13)17-11-7-3-4-8-12(11)19/h1-8,19H,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5503 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -4.02667	SlogP: 2.6612	Reactive groups: 0

Topological Properties
Globularity: 0.0129081	Sterimol/B1: 2.52253	Sterimol/B2: 2.70267	Sterimol/B3: 4.28132
Sterimol/B4: 4.53828	Sterimol/L: 14.4374

Surface and Volume Properties
Accessible surface: 463.485	Positive charged surface: 276.045	Negative charged surface: 181.904	Volume: 235.625
Hydrophobic surface: 305.184	Hydrophilic surface: 158.301

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules: no related molecules available.