MMsINC Database Search


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MMsINC code: MMs02652596

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

[nH]1c2c(nc1-c1c(n[nH]c1-c1ccccc1)-c1ccncc1)cccc2

InChI:

InChI=1/C21H15N5/c1-2-6-14(7-3-1)19-18(20(26-25-19)15-10-12-22-13-11-15)21-23-16-8-4-5-9-17(16)24-21/h1-13H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6844 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.4585	SlogP: 4.682	Reactive groups: 0

Topological Properties
Globularity: 0.0669073	Sterimol/B1: 3.14042	Sterimol/B2: 3.22855	Sterimol/B3: 4.88913
Sterimol/B4: 7.70286	Sterimol/L: 14.6722

Surface and Volume Properties
Accessible surface: 566.312	Positive charged surface: 343.94	Negative charged surface: 222.371	Volume: 323.375
Hydrophobic surface: 477.315	Hydrophilic surface: 88.997

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.