MMsINC Database Search


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

MMsINC code: MMs01254220

Type: Neutral
Formula: C₁₃H₁₈N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)CNCCN(C)C

InChI:

InChI=1/C13H18N4O/c1-17(2)8-7-14-9-12-15-11-6-4-3-5-10(11)13(18)16-12/h3-6,14H,7-9H2,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.105 kcal/mol

Physical Properties
Molecular Weight: 246.314 g/mol	logS: -1.85628	SlogP: 0.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0252184	Sterimol/B1: 2.41505	Sterimol/B2: 3.42269	Sterimol/B3: 3.7636
Sterimol/B4: 5.85426	Sterimol/L: 16.0784

Surface and Volume Properties
Accessible surface: 503.833	Positive charged surface: 386.073	Negative charged surface: 117.761	Volume: 250.75
Hydrophobic surface: 404.485	Hydrophilic surface: 99.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01254221
ENAMINE-ZINC02619142