MMsINC Database Search


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MMsINC code: MMs02672076

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(cc(nc1Nc1ccc(cc1)C)C)C

InChI:

InChI=1/C13H15N3/c1-9-4-6-12(7-5-9)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)=33.7181 kcal/mol

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

Topological Properties
Globularity: 0.0336003	Sterimol/B1: 2.67359	Sterimol/B2: 2.7125	Sterimol/B3: 4.11484
Sterimol/B4: 4.84832	Sterimol/L: 14.1991

Surface and Volume Properties
Accessible surface: 459.363	Positive charged surface: 300.186	Negative charged surface: 159.177	Volume: 224.625
Hydrophobic surface: 414.067	Hydrophilic surface: 45.296

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.