MMsINC Database Search


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MMsINC code: MMs03216963

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1c2cc(cnc2n(C)c1N)-c1ccccc1

InChI:

InChI=1/C13H12N4/c1-17-12-11(16-13(17)14)7-10(8-15-12)9-5-3-2-4-6-9/h2-8H,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8996 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -4.42651	SlogP: 2.5767	Reactive groups: 0

Topological Properties
Globularity: 0.00416456	Sterimol/B1: 2.10166	Sterimol/B2: 2.36448	Sterimol/B3: 2.51254
Sterimol/B4: 5.249	Sterimol/L: 14.5077

Surface and Volume Properties
Accessible surface: 438.321	Positive charged surface: 287.09	Negative charged surface: 140.354	Volume: 218.875
Hydrophobic surface: 328.926	Hydrophilic surface: 109.395

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.