MMsINC Database Search


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MMsINC code: MMs02742136

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1c(cc(nc1Nc1ccccc1)C)C1CC1

InChI:

InChI=1/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5833 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.43808	SlogP: 3.40602	Reactive groups: 0

Topological Properties
Globularity: 0.0449991	Sterimol/B1: 2.0631	Sterimol/B2: 2.54201	Sterimol/B3: 3.54831
Sterimol/B4: 6.98458	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 473.643	Positive charged surface: 300.975	Negative charged surface: 172.668	Volume: 234.875
Hydrophobic surface: 379.943	Hydrophilic surface: 93.7

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: no related molecules available.