MMsINC Database Search


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MMsINC code: MMs03315627

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1nn(c2c1cccc2)Cc1ccccc1N

InChI:

InChI=1/C13H12N4/c14-11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)15-16-17/h1-8H,9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.368 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.53945	SlogP: 2.3282	Reactive groups: 0

Topological Properties
Globularity: 0.122218	Sterimol/B1: 2.55933	Sterimol/B2: 2.8098	Sterimol/B3: 4.0108
Sterimol/B4: 6.35556	Sterimol/L: 12.3204

Surface and Volume Properties
Accessible surface: 425.961	Positive charged surface: 231.156	Negative charged surface: 194.805	Volume: 220.25
Hydrophobic surface: 321.081	Hydrophilic surface: 104.88

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.