MMsINC Database Search


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MMsINC code: MMs02824556

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1cc(N)c(NCCc2ccccc2)cc1

InChI:

InChI=1/C13H15N3/c14-12-10-15-8-7-13(12)16-9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9479 kcal/mol

Physical Properties
Molecular Weight: 213.284 g/mol	logS: -1.47345	SlogP: 2.31837	Reactive groups: 0

Topological Properties
Globularity: 0.0736543	Sterimol/B1: 3.61687	Sterimol/B2: 3.62324	Sterimol/B3: 4.27719
Sterimol/B4: 4.33422	Sterimol/L: 14.7501

Surface and Volume Properties
Accessible surface: 457.867	Positive charged surface: 319.897	Negative charged surface: 137.971	Volume: 223.375
Hydrophobic surface: 375.33	Hydrophilic surface: 82.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.