MMsINC Database Search


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MMsINC code: MMs03204081

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2ccc(nc2nc1-c1ccccc1C)N

InChI:

InChI=1/C13H12N4/c1-8-4-2-3-5-9(8)12-15-10-6-7-11(14)16-13(10)17-12/h2-7H,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5845 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -4.97522	SlogP: 2.51552	Reactive groups: 0

Topological Properties
Globularity: 0.00550614	Sterimol/B1: 2.10814	Sterimol/B2: 2.24995	Sterimol/B3: 2.4923
Sterimol/B4: 6.44183	Sterimol/L: 14.5242

Surface and Volume Properties
Accessible surface: 434.174	Positive charged surface: 268.089	Negative charged surface: 166.085	Volume: 217.625
Hydrophobic surface: 315.051	Hydrophilic surface: 119.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.