MMsINC Database Search


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MMsINC code: MMs01408122

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1nc(nc1-c1cccnc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8151 kcal/mol

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

Topological Properties
Globularity: 3.98091e-07	Sterimol/B1: 2.0993	Sterimol/B2: 2.10019	Sterimol/B3: 3.4426
Sterimol/B4: 4.8327	Sterimol/L: 15.2094

Surface and Volume Properties
Accessible surface: 442.965	Positive charged surface: 273.764	Negative charged surface: 169.201	Volume: 217.125
Hydrophobic surface: 365.728	Hydrophilic surface: 77.237

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.