MMsINC Database Search


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MMsINC code: MMs02620028

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2c(nc1-c1nccc(c1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2901 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.67482	SlogP: 2.93332	Reactive groups: 0

Topological Properties
Globularity: 0.00469181	Sterimol/B1: 2.10431	Sterimol/B2: 2.51223	Sterimol/B3: 2.62375
Sterimol/B4: 6.01214	Sterimol/L: 14.0939

Surface and Volume Properties
Accessible surface: 435.859	Positive charged surface: 271.751	Negative charged surface: 164.109	Volume: 207.625
Hydrophobic surface: 380.256	Hydrophilic surface: 55.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.