MMsINC Database Search


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MMsINC code: MMs01228512

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)C

InChI:

InChI=1/C13H17N3/c1-4-16(5-2)13-11-8-6-7-9-12(11)14-10(3)15-13/h6-9H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4803 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -3.0198	SlogP: 2.78442	Reactive groups: 0

Topological Properties
Globularity: 0.279523	Sterimol/B1: 2.36012	Sterimol/B2: 5.14744	Sterimol/B3: 5.74005
Sterimol/B4: 6.20098	Sterimol/L: 11.3766

Surface and Volume Properties
Accessible surface: 452.497	Positive charged surface: 304.848	Negative charged surface: 145.962	Volume: 229.625
Hydrophobic surface: 372.296	Hydrophilic surface: 80.201

Pharmacophoric Properties
Hydrogen bond donors: 0	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.