MMsINC Database Search


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MMsINC code: MMs00010251

Type: Tautomer
Formula: C₁₃H₁₃N₃

SMILES:

N(C(Nc1ccccc1)=N)c1ccccc1

InChI:

InChI=1/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1129 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.45281	SlogP: 3.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0562052	Sterimol/B1: 2.79309	Sterimol/B2: 2.82578	Sterimol/B3: 3.2924
Sterimol/B4: 4.36865	Sterimol/L: 14.4415

Surface and Volume Properties
Accessible surface: 440.405	Positive charged surface: 260.378	Negative charged surface: 180.027	Volume: 216.625
Hydrophobic surface: 369.905	Hydrophilic surface: 70.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00010250
ACROSORGANICS-ZINC01648380