MMsINC Database Search


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MMsINC code: MMs02143885

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1c(N)c(cnc1Nc1ccccc1C)C#N

InChI:

InChI=1/C12H11N5/c1-8-4-2-3-5-10(8)16-12-15-7-9(6-13)11(14)17-12/h2-5,7H,1H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6524 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.05334	SlogP: 1.9825	Reactive groups: 0

Topological Properties
Globularity: 0.0220004	Sterimol/B1: 2.00545	Sterimol/B2: 2.20364	Sterimol/B3: 2.9393
Sterimol/B4: 6.73612	Sterimol/L: 13.9081

Surface and Volume Properties
Accessible surface: 446.155	Positive charged surface: 280.162	Negative charged surface: 165.993	Volume: 216.625
Hydrophobic surface: 264.425	Hydrophilic surface: 181.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.