MMsINC Database Search


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MMsINC code: MMs00548078

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1n(c(C)c(c1)C(N)C)-c1ccccc1

InChI:

InChI=1/C12H15N3/c1-9(13)12-8-14-15(10(12)2)11-6-4-3-5-7-11/h3-9H,13H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.991 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.84431	SlogP: 2.29592	Reactive groups: 0

Topological Properties
Globularity: 0.0889458	Sterimol/B1: 2.05994	Sterimol/B2: 3.09812	Sterimol/B3: 3.56112
Sterimol/B4: 5.644	Sterimol/L: 13.1412

Surface and Volume Properties
Accessible surface: 422.818	Positive charged surface: 263.629	Negative charged surface: 159.189	Volume: 213.5
Hydrophobic surface: 326.244	Hydrophilic surface: 96.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00548077
CHEMBLOCK-ZINC04343464