MMsINC Database Search


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MMsINC code: MMs03238976

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(N(C)C)ccc2cc2cc(N)ccc12

InChI:

InChI=1/C15H15N3/c1-18(2)13-5-3-10-7-11-8-12(16)4-6-14(11)17-15(10)9-13/h3-9H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2692 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.46839	SlogP: 3.0362	Reactive groups: 0

Topological Properties
Globularity: 0.00661175	Sterimol/B1: 2.5125	Sterimol/B2: 2.51298	Sterimol/B3: 3.84828
Sterimol/B4: 5.0364	Sterimol/L: 15.3879

Surface and Volume Properties
Accessible surface: 467.018	Positive charged surface: 324.559	Negative charged surface: 131.557	Volume: 241.875
Hydrophobic surface: 378.254	Hydrophilic surface: 88.764

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.