MMsINC Database Search


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MMsINC code: MMs00601927

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(n(C)c1-c1ccccc1)ccnc2

InChI:

InChI=1/C13H11N3/c1-16-12-7-8-14-9-11(12)15-13(16)10-5-3-2-4-6-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.833 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.12611	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.0225472	Sterimol/B1: 2.00931	Sterimol/B2: 2.09868	Sterimol/B3: 2.91227
Sterimol/B4: 6.53292	Sterimol/L: 13.7749

Surface and Volume Properties
Accessible surface: 417.143	Positive charged surface: 282.151	Negative charged surface: 134.991	Volume: 209.375
Hydrophobic surface: 380.569	Hydrophilic surface: 36.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs00601926
CHEMBRIDGE-ZINC00290025