MMsINC Database Search


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MMsINC code: MMs02821541

Type: Neutral
Formula: C₁₃H₁₅N₃

SMILES:

n1cc(NCCc2ccccc2)c(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5305 kcal/mol

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

Topological Properties
Globularity: 0.0703434	Sterimol/B1: 3.52695	Sterimol/B2: 3.61684	Sterimol/B3: 3.62373
Sterimol/B4: 4.39193	Sterimol/L: 14.7534

Surface and Volume Properties
Accessible surface: 458.877	Positive charged surface: 315.668	Negative charged surface: 143.209	Volume: 223.875
Hydrophobic surface: 376.332	Hydrophilic surface: 82.545

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.