MMsINC Database Search


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MMsINC code: MMs02242318

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c2c(ccc(N(C)C)c2)c(cc1NC)C

InChI:

InChI=1/C13H17N3/c1-9-7-13(14-2)15-12-8-10(16(3)4)5-6-11(9)12/h5-8H,1-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5383 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.48247	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.017281	Sterimol/B1: 2.03103	Sterimol/B2: 2.5116	Sterimol/B3: 2.51382
Sterimol/B4: 6.96187	Sterimol/L: 13.9488

Surface and Volume Properties
Accessible surface: 451.686	Positive charged surface: 357.475	Negative charged surface: 88.9008	Volume: 230.625
Hydrophobic surface: 394.857	Hydrophilic surface: 56.829

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.