MMsINC Database Search


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MMsINC code: MMs00117450

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1c2c(ncc1-c1cc(N)ccc1)cccc2

InChI:

InChI=1/C14H11N3/c15-11-5-3-4-10(8-11)14-9-16-12-6-1-2-7-13(12)17-14/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6136 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -2.80014	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.000413329	Sterimol/B1: 2.16279	Sterimol/B2: 2.17694	Sterimol/B3: 4.0837
Sterimol/B4: 4.38141	Sterimol/L: 14.2062

Surface and Volume Properties
Accessible surface: 432.853	Positive charged surface: 257.457	Negative charged surface: 170.383	Volume: 219.5
Hydrophobic surface: 331.994	Hydrophilic surface: 100.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.