MMsINC Database Search


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MMsINC code: MMs03777087

Type: Ionized
Formula: C₁₁H₁₈N₅O₂+

SMILES:

O=C([O-])CNC([NH3+])Cc1ccc(NC(=[NH2+])N)cc1

InChI:

InChI=1/C11H17N5O2/c12-9(15-6-10(17)18)5-7-1-3-8(4-2-7)16-11(13)14/h1-4,9,15H,5-6,12H2,(H,17,18)(H4,13,14,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-69.3812 kcal/mol

Physical Properties
Molecular Weight: 252.298 g/mol	logS: -1.31651	SlogP: -4.37773	Reactive groups: 0

Topological Properties
Globularity: 0.0975782	Sterimol/B1: 2.82467	Sterimol/B2: 2.90611	Sterimol/B3: 4.82579
Sterimol/B4: 4.9239	Sterimol/L: 15.5064

Surface and Volume Properties
Accessible surface: 486.495	Positive charged surface: 348.558	Negative charged surface: 137.937	Volume: 239.5
Hydrophobic surface: 203.221	Hydrophilic surface: 283.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 4
Chiral centers: 1

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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Parent related molecule:

MMs03777086
PUBCHEM-ZINC06512382