MMsINC Database Search


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MMsINC code: MMs00130338

Type: Neutral
Formula: C₁₃H₁₆N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)N)CCC

InChI:

InChI=1/C13H16N6O2/c1-2-5-12(21)15-10-7-4-3-6-9(10)13-16-18-19(17-13)8-11(14)20/h3-4,6-7H,2,5,8H2,1H3,(H2,14,20)(H,15,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6271 kcal/mol

Physical Properties
Molecular Weight: 288.311 g/mol	logS: -3.12013	SlogP: 0.8304	Reactive groups: 0

Topological Properties
Globularity: 0.0299765	Sterimol/B1: 2.23893	Sterimol/B2: 2.87162	Sterimol/B3: 3.32578
Sterimol/B4: 9.02618	Sterimol/L: 16.3989

Surface and Volume Properties
Accessible surface: 539.631	Positive charged surface: 343.505	Negative charged surface: 196.126	Volume: 262.875
Hydrophobic surface: 322.762	Hydrophilic surface: 216.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.