MMsINC Database Search


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MMsINC code: MMs00069347

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

[nH]1c2c(cc(cc2)C)c2nc3c(nc12)cccc3

InChI:

InChI=1/C15H11N3/c1-9-6-7-11-10(8-9)14-15(17-11)18-13-5-3-2-4-12(13)16-14/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7478 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -4.973	SlogP: 3.57272	Reactive groups: 0

Topological Properties
Globularity: 0.00424107	Sterimol/B1: 2.10369	Sterimol/B2: 2.51208	Sterimol/B3: 2.57574
Sterimol/B4: 6.11086	Sterimol/L: 14.6543

Surface and Volume Properties
Accessible surface: 452.097	Positive charged surface: 261.205	Negative charged surface: 185.263	Volume: 226.5
Hydrophobic surface: 378.524	Hydrophilic surface: 73.573

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.