MMsINC Database Search


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MMsINC code: MMs02624816

Type: Neutral
Formula: C₁₀H₁₇N₃

SMILES:

n1c(CC)c(C)c(N)cc1N(C)C

InChI:

InChI=1/C10H17N3/c1-5-9-7(2)8(11)6-10(12-9)13(3)4/h6H,5H2,1-4H3,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3356 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.76192	SlogP: 1.60059	Reactive groups: 0

Topological Properties
Globularity: 0.0662587	Sterimol/B1: 2.08808	Sterimol/B2: 2.25271	Sterimol/B3: 3.51902
Sterimol/B4: 7.22734	Sterimol/L: 10.8935

Surface and Volume Properties
Accessible surface: 411.587	Positive charged surface: 331.504	Negative charged surface: 80.0826	Volume: 196.25
Hydrophobic surface: 324.928	Hydrophilic surface: 86.659

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.