MMsINC Database Search


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

MMsINC code: MMs00094762

Type: Tautomer
Formula: C₁₄H₁₇N₃

SMILES:

n1c2n(cc1C(C)(C)C)-c1c(N2C)cccc1

InChI:

InChI=1/C14H17N3/c1-14(2,3)12-9-17-11-8-6-5-7-10(11)16(4)13(17)15-12/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3165 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -3.33318	SlogP: 3.2511	Reactive groups: 0

Topological Properties
Globularity: 0.0617097	Sterimol/B1: 2.21191	Sterimol/B2: 3.94499	Sterimol/B3: 4.89182
Sterimol/B4: 5.37453	Sterimol/L: 13.4987

Surface and Volume Properties
Accessible surface: 456.84	Positive charged surface: 313.534	Negative charged surface: 143.307	Volume: 238.75
Hydrophobic surface: 375.066	Hydrophilic surface: 81.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00094761
ASINEX-ZINC00228269