MMsINC Database Search


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MMsINC code: MMs03925174

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cc(N)ccc1NCc1ccccc1

InChI:

InChI=1/C12H13N3/c13-11-6-7-12(15-9-11)14-8-10-4-2-1-3-5-10/h1-7,9H,8,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5155 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.72324	SlogP: 2.5423	Reactive groups: 0

Topological Properties
Globularity: 0.0698775	Sterimol/B1: 3.43597	Sterimol/B2: 3.61652	Sterimol/B3: 3.62606
Sterimol/B4: 3.81067	Sterimol/L: 14.9349

Surface and Volume Properties
Accessible surface: 434.561	Positive charged surface: 286.015	Negative charged surface: 148.546	Volume: 207.5
Hydrophobic surface: 325.803	Hydrophilic surface: 108.758

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.