MMsINC Database Search


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MMsINC code: MMs02625963

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1ccc(Nn2c3c(cccc3)cc2)cc1

InChI:

InChI=1/C13H11N3/c1-2-4-13-11(3-1)7-10-16(13)15-12-5-8-14-9-6-12/h1-10H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6148 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -1.8318	SlogP: 2.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0282737	Sterimol/B1: 2.6479	Sterimol/B2: 2.71257	Sterimol/B3: 3.63849
Sterimol/B4: 4.67974	Sterimol/L: 13.6267

Surface and Volume Properties
Accessible surface: 420.781	Positive charged surface: 250.674	Negative charged surface: 164.509	Volume: 208.875
Hydrophobic surface: 374.418	Hydrophilic surface: 46.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.