MMsINC Database Search


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MMsINC code: MMs00353814

Type: Neutral
Formula: C₂₀H₁₄N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\c1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H14N6/c1-2-6-15-11-13(9-10-14(15)5-1)12-21-25-20-23-19-18(24-26-20)16-7-3-4-8-17(16)22-19/h1-12H,(H2,22,23,25,26)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.054 kcal/mol

Physical Properties
Molecular Weight: 338.374 g/mol	logS: -7.25209	SlogP: 4.1053	Reactive groups: 0

Topological Properties
Globularity: 5.47717e-08	Sterimol/B1: 2.09803	Sterimol/B2: 2.09837	Sterimol/B3: 3.16845
Sterimol/B4: 5.14212	Sterimol/L: 21.1443

Surface and Volume Properties
Accessible surface: 607.848	Positive charged surface: 328.345	Negative charged surface: 262.721	Volume: 319.75
Hydrophobic surface: 465.171	Hydrophilic surface: 142.677

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.