MMsINC Database Search


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MMsINC code: MMs02127768

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1c(nc(nc1N)N)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C13H17N5/c1-13(2,3)9-6-4-8(5-7-9)10-16-11(14)18-12(15)17-10/h4-7H,1-3H3,(H4,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.2688 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -5.80068	SlogP: 2.0005	Reactive groups: 0

Topological Properties
Globularity: 0.0424421	Sterimol/B1: 2.37516	Sterimol/B2: 3.77102	Sterimol/B3: 4.87407
Sterimol/B4: 5.21533	Sterimol/L: 13.8058

Surface and Volume Properties
Accessible surface: 477.852	Positive charged surface: 324.99	Negative charged surface: 147.326	Volume: 245.375
Hydrophobic surface: 229.254	Hydrophilic surface: 248.598

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.