MMsINC Database Search


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MMsINC code: MMs00592185

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(cc(nc1Nc1cc(ccc1)C)C)C

InChI:

InChI=1/C13H15N3/c1-9-5-4-6-12(7-9)16-13-14-10(2)8-11(3)15-13/h4-8H,1-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6761 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.6105	SlogP: 3.14546	Reactive groups: 0

Topological Properties
Globularity: 0.0424045	Sterimol/B1: 2.28407	Sterimol/B2: 3.44057	Sterimol/B3: 3.64838
Sterimol/B4: 5.52674	Sterimol/L: 13.9112

Surface and Volume Properties
Accessible surface: 452.651	Positive charged surface: 296.956	Negative charged surface: 155.695	Volume: 224.75
Hydrophobic surface: 406.128	Hydrophilic surface: 46.523

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.