MMsINC Database Search


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

MMsINC code: MMs03451666

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)C1CC1

InChI:

InChI=1/C14H12N4O/c19-14-10-3-1-7-15-12(10)18(9-5-6-9)13-11(17-14)4-2-8-16-13/h1-4,7-9H,5-6H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.781 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -2.11926	SlogP: 2.3428	Reactive groups: 0

Topological Properties
Globularity: 0.290369	Sterimol/B1: 3.20437	Sterimol/B2: 4.22018	Sterimol/B3: 5.04037
Sterimol/B4: 5.49086	Sterimol/L: 11.6293

Surface and Volume Properties
Accessible surface: 448.929	Positive charged surface: 291.528	Negative charged surface: 157.401	Volume: 236.625
Hydrophobic surface: 330.55	Hydrophilic surface: 118.379

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:

Ions/Tautomers related molecules: no related molecules available.