MMsINC Database Search


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MMsINC code: MMs00353309

Type: Neutral
Formula: C₂₁H₁₆N₆

SMILES:

[nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H16N6/c1-13-6-9-18-17(10-13)19-20(23-18)24-21(27-25-19)26-22-12-14-7-8-15-4-2-3-5-16(15)11-14/h2-12H,1H3,(H2,23,24,26,27)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.682 kcal/mol

Physical Properties
Molecular Weight: 352.401 g/mol	logS: -7.72601	SlogP: 4.41372	Reactive groups: 0

Topological Properties
Globularity: 0.00107637	Sterimol/B1: 2.10455	Sterimol/B2: 2.27475	Sterimol/B3: 2.51233
Sterimol/B4: 6.85713	Sterimol/L: 21.2461

Surface and Volume Properties
Accessible surface: 637.44	Positive charged surface: 358.252	Negative charged surface: 262.488	Volume: 336
Hydrophobic surface: 492.397	Hydrophilic surface: 145.043

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.