MMsINC Database Search


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MMsINC code: MMs00138948

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1c(C)c(Cc2ccccc2)c(nc1N)C

InChI:

InChI=1/C13H15N3/c1-9-12(10(2)16-13(14)15-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.545 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -3.04007	SlogP: 2.26641	Reactive groups: 0

Topological Properties
Globularity: 0.187467	Sterimol/B1: 2.18756	Sterimol/B2: 2.97882	Sterimol/B3: 4.08273
Sterimol/B4: 7.30353	Sterimol/L: 12.3322

Surface and Volume Properties
Accessible surface: 425.574	Positive charged surface: 276.2	Negative charged surface: 149.375	Volume: 220.625
Hydrophobic surface: 320.73	Hydrophilic surface: 104.844

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.