MMsINC Database Search


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MMsINC code: MMs03002890

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1nc(nc1-c1ccncc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2601 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -4.09656	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 3.66984e-07	Sterimol/B1: 2.09887	Sterimol/B2: 2.10035	Sterimol/B3: 3.71588
Sterimol/B4: 4.55909	Sterimol/L: 14.8362

Surface and Volume Properties
Accessible surface: 444.053	Positive charged surface: 277.842	Negative charged surface: 166.211	Volume: 216.25
Hydrophobic surface: 366.663	Hydrophilic surface: 77.39

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.