MMsINC Database Search


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MMsINC code: MMs00280467

Type: Neutral
Formula: C₁₈H₁₄N₆

SMILES:

[nH]1c2c(c3nnc(nc13)N\N=C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H14N6/c1-2-7-13(8-3-1)9-6-12-19-23-18-21-17-16(22-24-18)14-10-4-5-11-15(14)20-17/h1-12H,(H2,20,21,23,24)/b9-6+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4212 kcal/mol

Physical Properties
Molecular Weight: 314.352 g/mol	logS: -5.88003	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 5.00223e-08	Sterimol/B1: 2.09761	Sterimol/B2: 2.09866	Sterimol/B3: 3.15927
Sterimol/B4: 5.2212	Sterimol/L: 21.1551

Surface and Volume Properties
Accessible surface: 597.817	Positive charged surface: 323.345	Negative charged surface: 268.762	Volume: 302.5
Hydrophobic surface: 447.415	Hydrophilic surface: 150.402

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.