MMsINC Database Search


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MMsINC code: MMs02549176

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1ccn(C)c1CNCc1ccccc1

InChI:

InChI=1/C12H15N3/c1-15-8-7-14-12(15)10-13-9-11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9204 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.22333	SlogP: 2.6019	Reactive groups: 0

Topological Properties
Globularity: 0.107294	Sterimol/B1: 2.01624	Sterimol/B2: 3.18444	Sterimol/B3: 3.42424
Sterimol/B4: 5.54123	Sterimol/L: 13.4393

Surface and Volume Properties
Accessible surface: 451.812	Positive charged surface: 321.102	Negative charged surface: 130.71	Volume: 214
Hydrophobic surface: 392.268	Hydrophilic surface: 59.544

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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Ions/Tautomers related molecules

MMs02549178
OAKWOOD-ZINC04243950