MMsINC Database Search


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

MMsINC code: MMs00137680

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

n1c2c(n(C)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C14H13N3/c1-17-13-10-6-5-9-12(13)16-14(17)15-11-7-3-2-4-8-11/h2-10H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0046 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.92065	SlogP: 3.6761	Reactive groups: 0

Topological Properties
Globularity: 0.0251857	Sterimol/B1: 2.02608	Sterimol/B2: 2.55037	Sterimol/B3: 2.88651
Sterimol/B4: 7.23112	Sterimol/L: 13.9853

Surface and Volume Properties
Accessible surface: 447.488	Positive charged surface: 278.382	Negative charged surface: 169.106	Volume: 226.125
Hydrophobic surface: 414.374	Hydrophilic surface: 33.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00137679
ASINEX-ZINC00512993