MMsINC Database Search


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MMsINC code: MMs03242274

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

n1ccc(cc1)\C=C\n1nnc2c1cccc2

InChI:

InChI=1/C13H10N4/c1-2-4-13-12(3-1)15-16-17(13)10-7-11-5-8-14-9-6-11/h1-10H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5945 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -1.833	SlogP: 2.4542	Reactive groups: 0

Topological Properties
Globularity: 3.31239e-07	Sterimol/B1: 2.09928	Sterimol/B2: 2.09986	Sterimol/B3: 3.73242
Sterimol/B4: 4.65428	Sterimol/L: 14.9185

Surface and Volume Properties
Accessible surface: 441.299	Positive charged surface: 233.658	Negative charged surface: 207.642	Volume: 216.875
Hydrophobic surface: 367.647	Hydrophilic surface: 73.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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.