MMsINC Database Search


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MMsINC code: MMs01535590

Type: Tautomer
Formula: C₁₁H₁₃N₃

SMILES:

n1n(cc(c1)CNC)-c1ccccc1

InChI:

InChI=1/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7699 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.27929	SlogP: 1.8581	Reactive groups: 0

Topological Properties
Globularity: 0.027364	Sterimol/B1: 2.45568	Sterimol/B2: 3.23245	Sterimol/B3: 3.45388
Sterimol/B4: 4.91753	Sterimol/L: 14.1362

Surface and Volume Properties
Accessible surface: 422.618	Positive charged surface: 289.163	Negative charged surface: 133.455	Volume: 197.5
Hydrophobic surface: 362.781	Hydrophilic surface: 59.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01535589
ENAMINE-ZINC04218603