MMsINC Database Search


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MMsINC code: MMs01252088

Type: Tautomer
Formula: C₁₆H₁₅N₃

SMILES:

n1n(cc(CN)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H15N3/c17-11-14-12-19(15-9-5-2-6-10-15)18-16(14)13-7-3-1-4-8-13/h1-10,12H,11,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2426 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.59889	SlogP: 3.2644	Reactive groups: 0

Topological Properties
Globularity: 0.0425018	Sterimol/B1: 2.89051	Sterimol/B2: 2.92082	Sterimol/B3: 3.51222
Sterimol/B4: 6.54175	Sterimol/L: 15.1876

Surface and Volume Properties
Accessible surface: 495.625	Positive charged surface: 278.479	Negative charged surface: 217.146	Volume: 255.625
Hydrophobic surface: 399.4	Hydrophilic surface: 96.225

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

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Parent related molecule:

MMs01252087
ENAMINE-ZINC02581648