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MMsINC code: MMs03786368

Type: Neutral
Formula: C₁₈H₁₇N₅

SMILES:

[nH]1c2cc(ccc2cc1\C=C\c1ccc(cc1)C(N)=N)C(N)=N

InChI:

InChI=1/C18H17N5/c19-17(20)12-4-1-11(2-5-12)3-8-15-9-13-6-7-14(18(21)22)10-16(13)23-15/h1-10,23H,(H3,19,20)(H3,21,22)/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7685 kcal/mol

Physical Properties
Molecular Weight: 303.369 g/mol	logS: -4.98074	SlogP: 2.90644	Reactive groups: 0

Topological Properties
Globularity: 1.46321e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09921	Sterimol/B3: 2.66672
Sterimol/B4: 6.02198	Sterimol/L: 19.9037

Surface and Volume Properties
Accessible surface: 556.881	Positive charged surface: 301.706	Negative charged surface: 249.613	Volume: 301.75
Hydrophobic surface: 319.687	Hydrophilic surface: 237.194

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 2	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

MMs03786369
PUBCHEM-ZINC06535148