MMsINC Database Search


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

MMsINC code: MMs01954275

Type: Neutral
Formula: C₁₃H₁₄N₄O

SMILES:

O=CNNc1nc(nc(c1)C)Cc1ccccc1

InChI:

InChI=1/C13H14N4O/c1-10-7-13(17-14-9-18)16-12(15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,14,18)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7775 kcal/mol

Physical Properties
Molecular Weight: 242.282 g/mol	logS: -2.3428	SlogP: 1.44869	Reactive groups: 0

Topological Properties
Globularity: 0.11254	Sterimol/B1: 2.04068	Sterimol/B2: 2.86461	Sterimol/B3: 4.24144
Sterimol/B4: 9.70683	Sterimol/L: 12.6735

Surface and Volume Properties
Accessible surface: 489.936	Positive charged surface: 311.561	Negative charged surface: 178.376	Volume: 239.625
Hydrophobic surface: 353.739	Hydrophilic surface: 136.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.