MMsINC Database Search


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MMsINC code: MMs03365585

Type: Neutral
Formula: C₁₂H₁₉N₆O₃+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCCCC)NNC=O)C

InChI:

InChI=1/C12H18N6O3/c1-3-4-5-6-18-8-9(14-11(18)16-13-7-19)17(2)12(21)15-10(8)20/h7H,3-6H2,1-2H3,(H3,13,14,15,16,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7331 kcal/mol

Physical Properties
Molecular Weight: 295.323 g/mol	logS: -2.72675	SlogP: 0.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0558359	Sterimol/B1: 2.81668	Sterimol/B2: 3.64377	Sterimol/B3: 4.53296
Sterimol/B4: 8.39624	Sterimol/L: 14.9749

Surface and Volume Properties
Accessible surface: 533.791	Positive charged surface: 395.612	Negative charged surface: 138.179	Volume: 269.375
Hydrophobic surface: 256.049	Hydrophilic surface: 277.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.