MMsINC Database Search


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MMsINC code: MMs03809125

Type: Neutral
Formula: C₁₉H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\N=C(\N)/c1nc2c(cc1)cccc2

InChI:

InChI=1/C19H15N5/c20-19(18-10-9-13-5-1-3-7-16(13)23-18)24-22-12-14-11-21-17-8-4-2-6-15(14)17/h1-12,21H,(H2,20,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7322 kcal/mol

Physical Properties
Molecular Weight: 313.364 g/mol	logS: -4.77027	SlogP: 3.4555	Reactive groups: 0

Topological Properties
Globularity: 7.88846e-07	Sterimol/B1: 2.10255	Sterimol/B2: 2.10591	Sterimol/B3: 4.5999
Sterimol/B4: 5.06445	Sterimol/L: 18.7959

Surface and Volume Properties
Accessible surface: 573.321	Positive charged surface: 317.946	Negative charged surface: 244.536	Volume: 305.875
Hydrophobic surface: 421.111	Hydrophilic surface: 152.21

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.