MMsINC Database Search


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MMsINC code: MMs00925631

Type: Tautomer
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c2cccnc2nc1-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2889 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -4.94308	SlogP: 2.93332	Reactive groups: 0

Topological Properties
Globularity: 0.00430526	Sterimol/B1: 2.10238	Sterimol/B2: 2.51213	Sterimol/B3: 3.65576
Sterimol/B4: 3.73749	Sterimol/L: 14.6809

Surface and Volume Properties
Accessible surface: 431.055	Positive charged surface: 258.909	Negative charged surface: 172.146	Volume: 207.875
Hydrophobic surface: 371.793	Hydrophilic surface: 59.262

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

search links for this molecule:

Parent related molecule:

MMs00925630
CHEMDIV-ZINC04094666