MMsINC Database Search


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MMsINC code: MMs02828379

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

[nH]1c2c(c3cc4c(nc13)nccc4C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4328 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -6.27246	SlogP: 3.57272	Reactive groups: 0

Topological Properties
Globularity: 0.00500329	Sterimol/B1: 1.969	Sterimol/B2: 2.10286	Sterimol/B3: 2.5121
Sterimol/B4: 6.3141	Sterimol/L: 13.974

Surface and Volume Properties
Accessible surface: 440.002	Positive charged surface: 252.921	Negative charged surface: 170.134	Volume: 226.875
Hydrophobic surface: 372.08	Hydrophilic surface: 67.922

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.