MMsINC Database Search


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MMsINC code: MMs02821634

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(ccc1-c1ncn(c1)C)cccc2

InChI:

InChI=1/C13H11N3/c1-16-8-13(14-9-16)12-7-6-10-4-2-3-5-11(10)15-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6699 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.83563	SlogP: 2.9945	Reactive groups: 0

Topological Properties
Globularity: 0.00481904	Sterimol/B1: 2.10091	Sterimol/B2: 2.51304	Sterimol/B3: 3.10325
Sterimol/B4: 5.40768	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 432.788	Positive charged surface: 287.396	Negative charged surface: 139.856	Volume: 211.125
Hydrophobic surface: 383.081	Hydrophilic surface: 49.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.