MMsINC Database Search


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MMsINC code: MMs00869653

Type: Neutral
Formula: C₁₂H₁₉N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)NCCCOC)C

InChI:

InChI=1/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h5-7H2,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.2347 kcal/mol

Physical Properties
Molecular Weight: 281.316 g/mol	logS: -1.43094	SlogP: 0.8695	Reactive groups: 0

Topological Properties
Globularity: 0.0164334	Sterimol/B1: 1.969	Sterimol/B2: 2.39096	Sterimol/B3: 2.51381
Sterimol/B4: 8.0879	Sterimol/L: 17.5751

Surface and Volume Properties
Accessible surface: 536.679	Positive charged surface: 468.151	Negative charged surface: 68.5284	Volume: 265.875
Hydrophobic surface: 415.334	Hydrophilic surface: 121.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.