MMsINC Database Search


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MMsINC code: MMs02612678

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1nc(c(c1)-c1ccncc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2846 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -2.1262	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.125073	Sterimol/B1: 2.48167	Sterimol/B2: 3.91128	Sterimol/B3: 4.21117
Sterimol/B4: 5.86909	Sterimol/L: 11.9834

Surface and Volume Properties
Accessible surface: 417.548	Positive charged surface: 297.305	Negative charged surface: 120.244	Volume: 215.625
Hydrophobic surface: 300.21	Hydrophilic surface: 117.338

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.