MMsINC Database Search


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

MMsINC code: MMs01058939

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCc1ncccc1)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H19N5O/c1-15-25-19-6-4-12-23-21(19)26(15)18-9-7-16(8-10-18)13-20(27)24-14-17-5-2-3-11-22-17/h2-12H,13-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.889 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.36394	SlogP: 3.24919	Reactive groups: 0

Topological Properties
Globularity: 0.0385781	Sterimol/B1: 1.97721	Sterimol/B2: 3.67117	Sterimol/B3: 3.8698
Sterimol/B4: 8.42872	Sterimol/L: 20.5454

Surface and Volume Properties
Accessible surface: 653.041	Positive charged surface: 436.456	Negative charged surface: 216.584	Volume: 347.5
Hydrophobic surface: 557.566	Hydrophilic surface: 95.475

Pharmacophoric Properties
Hydrogen bond donors: 1	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.