MMsINC Database Search


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MMsINC code: MMs03034980

Type: Neutral
Formula: C₁₃H₁₇N₅

SMILES:

n1c(nc(nc1N(C)C)N(C)C)-c1ccccc1

InChI:

InChI=1/C13H17N5/c1-17(2)12-14-11(10-8-6-5-7-9-10)15-13(16-12)18(3)4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8105 kcal/mol

Physical Properties
Molecular Weight: 243.314 g/mol	logS: -4.19416	SlogP: 1.6706	Reactive groups: 0

Topological Properties
Globularity: 0.0201687	Sterimol/B1: 2.24445	Sterimol/B2: 2.51326	Sterimol/B3: 2.51474
Sterimol/B4: 9.28746	Sterimol/L: 12.9365

Surface and Volume Properties
Accessible surface: 490.976	Positive charged surface: 389.382	Negative charged surface: 96.0021	Volume: 252.125
Hydrophobic surface: 453.244	Hydrophilic surface: 37.732

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.