MMsINC Database Search


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MMsINC code: MMs02288797

Type: Neutral
Formula: C₁₅H₁₂N₄

SMILES:

[nH]1c2cc(N)ccc2c2nc3cc(N)ccc3cc12

InChI:

InChI=1/C15H12N4/c16-9-2-1-8-5-14-15(19-12(8)6-9)11-4-3-10(17)7-13(11)18-14/h1-7,18H,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4169 kcal/mol

Physical Properties
Molecular Weight: 248.289 g/mol	logS: -3.52056	SlogP: 3.0337	Reactive groups: 0

Topological Properties
Globularity: 5.56397e-08	Sterimol/B1: 2.09732	Sterimol/B2: 2.09859	Sterimol/B3: 2.88382
Sterimol/B4: 5.56569	Sterimol/L: 15.5544

Surface and Volume Properties
Accessible surface: 467.976	Positive charged surface: 284.096	Negative charged surface: 172.431	Volume: 234.375
Hydrophobic surface: 295.462	Hydrophilic surface: 172.514

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.