MMsINC Database Search


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MMsINC code: MMs03290649

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

n1cn(c(N)c1C(=N)C#N)-c1ccc(cc1)C

InChI:

InChI=1/C12H11N5/c1-8-2-4-9(5-3-8)17-7-16-11(12(17)15)10(14)6-13/h2-5,7,14H,15H2,1H3/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.317 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -3.24899	SlogP: 1.65437	Reactive groups: 0

Topological Properties
Globularity: 0.0386637	Sterimol/B1: 2.63278	Sterimol/B2: 2.9496	Sterimol/B3: 3.86608
Sterimol/B4: 4.73712	Sterimol/L: 14.3473

Surface and Volume Properties
Accessible surface: 442.373	Positive charged surface: 250.375	Negative charged surface: 191.998	Volume: 218.5
Hydrophobic surface: 265.849	Hydrophilic surface: 176.524

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.