MMsINC Database Search


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MMsINC code: MMs02478350

Type: Neutral
Formula: C₁₃H₁₃N₃

SMILES:

N(=C(/N)\c1ccccc1N)/c1ccccc1

InChI:

InChI=1/C13H13N3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0674 kcal/mol

Physical Properties
Molecular Weight: 211.268 g/mol	logS: -3.27651	SlogP: 2.3058	Reactive groups: 0

Topological Properties
Globularity: 0.0562973	Sterimol/B1: 3.06749	Sterimol/B2: 3.15876	Sterimol/B3: 3.76942
Sterimol/B4: 4.30142	Sterimol/L: 14.216

Surface and Volume Properties
Accessible surface: 434.554	Positive charged surface: 265.296	Negative charged surface: 169.258	Volume: 213.5
Hydrophobic surface: 346.203	Hydrophilic surface: 88.351

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.