MMsINC Database Search


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MMsINC code: MMs03317672

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

n1c(cc2c(cccc2)c1N)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5073 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -3.1426	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 1.40539e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0991	Sterimol/B3: 2.72647
Sterimol/B4: 6.613	Sterimol/L: 14.219

Surface and Volume Properties
Accessible surface: 437.858	Positive charged surface: 261.25	Negative charged surface: 165.537	Volume: 217
Hydrophobic surface: 344.854	Hydrophilic surface: 93.004

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.