MMsINC Database Search


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

MMsINC code: MMs00612125

Type: Neutral
Formula: C₁₂H₁₇N₃O

SMILES:

O=C(NC1CCCCC1)Nc1ncccc1

InChI:

InChI=1/C12H17N3O/c16-12(14-10-6-2-1-3-7-10)15-11-8-4-5-9-13-11/h4-5,8-10H,1-3,6-7H2,(H2,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.35948 kcal/mol

Physical Properties
Molecular Weight: 219.288 g/mol	logS: -1.95245	SlogP: 2.5358	Reactive groups: 0

Topological Properties
Globularity: 0.0500783	Sterimol/B1: 3.1173	Sterimol/B2: 3.16657	Sterimol/B3: 3.43969
Sterimol/B4: 4.48225	Sterimol/L: 14.8654

Surface and Volume Properties
Accessible surface: 452.738	Positive charged surface: 337.853	Negative charged surface: 114.884	Volume: 222.125
Hydrophobic surface: 379.746	Hydrophilic surface: 72.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.