MMsINC Database Search


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MMsINC code: MMs00853852

Type: Neutral
Formula: C₁₂H₁₉N₅O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NCCC(C)C)C

InChI:

InChI=1/C12H19N5O2/c1-7(2)5-6-13-11-14-8-9(15-11)16(3)12(19)17(4)10(8)18/h7H,5-6H2,1-4H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.5559 kcal/mol

Physical Properties
Molecular Weight: 265.317 g/mol	logS: -2.75194	SlogP: 1.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0257048	Sterimol/B1: 2.37743	Sterimol/B2: 3.26595	Sterimol/B3: 3.70935
Sterimol/B4: 5.96743	Sterimol/L: 15.8369

Surface and Volume Properties
Accessible surface: 511.181	Positive charged surface: 395.23	Negative charged surface: 115.952	Volume: 253.75
Hydrophobic surface: 315.191	Hydrophilic surface: 195.99

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.