MMsINC Database Search


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MMsINC code: MMs03944900

Type: Neutral
Formula: C₁₃H₁₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([nH+]c12)Nc1ccc(cc1)C)C

InChI:

InChI=1/C13H13N5O2/c1-7-3-5-8(6-4-7)14-12-15-9-10(16-12)18(2)13(20)17-11(9)19/h3-6H,1-2H3,(H2,14,15,16)(H,17,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.79406 kcal/mol

Physical Properties
Molecular Weight: 272.288 g/mol	logS: -3.5719	SlogP: 1.18042	Reactive groups: 0

Topological Properties
Globularity: 0.027279	Sterimol/B1: 2.78253	Sterimol/B2: 2.84938	Sterimol/B3: 3.4656
Sterimol/B4: 5.5893	Sterimol/L: 14.6332

Surface and Volume Properties
Accessible surface: 488.603	Positive charged surface: 329.306	Negative charged surface: 159.297	Volume: 244.875
Hydrophobic surface: 278.465	Hydrophilic surface: 210.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.