MMsINC Database Search


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MMsINC code: MMs01537962

Type: Neutral
Formula: C₁₄H₁₁N₃

SMILES:

N=1\C(=N/c2ccccc2)\c2c(cccc2)C=1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1986 kcal/mol

Physical Properties
Molecular Weight: 221.263 g/mol	logS: -4.16011	SlogP: 2.4838	Reactive groups: 0

Topological Properties
Globularity: 0.0334395	Sterimol/B1: 2.7671	Sterimol/B2: 2.88788	Sterimol/B3: 4.42074
Sterimol/B4: 4.6849	Sterimol/L: 14.1802

Surface and Volume Properties
Accessible surface: 449.085	Positive charged surface: 261.134	Negative charged surface: 187.951	Volume: 220.875
Hydrophobic surface: 355.268	Hydrophilic surface: 93.817

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.