MMsINC Database Search


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MMsINC code: MMs00272405

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCC)N(C)C)C

InChI:

InChI=1/C12H19N5O2/c1-5-6-7-17-8-9(13-11(17)15(2)3)16(4)12(19)14-10(8)18/h5-7H2,1-4H3,(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2987 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -2.36767	SlogP: 1.3152	Reactive groups: 0

Topological Properties
Globularity: 0.121997	Sterimol/B1: 2.34481	Sterimol/B2: 3.94098	Sterimol/B3: 4.57474
Sterimol/B4: 7.00983	Sterimol/L: 13.8481

Surface and Volume Properties
Accessible surface: 494.826	Positive charged surface: 402.964	Negative charged surface: 91.8616	Volume: 254.875
Hydrophobic surface: 346.04	Hydrophilic surface: 148.786

Pharmacophoric Properties
Hydrogen bond donors: 1	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.