MMsINC Database Search


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MMsINC code: MMs01418855

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1cnc2c(cccc2)c1-n1nc(cc1C)C

InChI:

InChI=1/C13H12N4/c1-9-7-10(2)17(16-9)13-11-5-3-4-6-12(11)14-8-15-13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9303 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.22637	SlogP: 2.43234	Reactive groups: 0

Topological Properties
Globularity: 0.0804045	Sterimol/B1: 2.47425	Sterimol/B2: 2.59106	Sterimol/B3: 3.94852
Sterimol/B4: 6.96117	Sterimol/L: 12.5365

Surface and Volume Properties
Accessible surface: 439.654	Positive charged surface: 271.993	Negative charged surface: 162.382	Volume: 221.25
Hydrophobic surface: 362.552	Hydrophilic surface: 77.102

Pharmacophoric Properties
Hydrogen bond donors: 0	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.