MMsINC Database Search


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MMsINC code: MMs02223613

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1cncc(-c2cc3c(cc2)cccc3)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8934 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -4.62414	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.0490885	Sterimol/B1: 2.95191	Sterimol/B2: 3.01014	Sterimol/B3: 4.06873
Sterimol/B4: 4.0922	Sterimol/L: 14.1246

Surface and Volume Properties
Accessible surface: 431.861	Positive charged surface: 263.436	Negative charged surface: 153.382	Volume: 218.75
Hydrophobic surface: 307.44	Hydrophilic surface: 124.421

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.