MMsINC Database Search


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MMsINC code: MMs02241711

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c(nc(nc1Nc1ccccc1)N)C(C)=C

InChI:

InChI=1/C12H13N5/c1-8(2)10-15-11(13)17-12(16-10)14-9-6-4-3-5-7-9/h3-7H,1H2,2H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.5929 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -3.31344	SlogP: 2.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0242322	Sterimol/B1: 2.5441	Sterimol/B2: 2.82455	Sterimol/B3: 4.3807
Sterimol/B4: 4.68336	Sterimol/L: 14.5832

Surface and Volume Properties
Accessible surface: 462.141	Positive charged surface: 294.48	Negative charged surface: 167.66	Volume: 224.25
Hydrophobic surface: 292.69	Hydrophilic surface: 169.451

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.