MMsINC Database Search


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MMsINC code: MMs03401741

Type: Neutral
Formula: C₁₁H₁₆N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C\C=C/C)NC)C

InChI:

InChI=1/C11H15N5O2/c1-4-5-6-16-7-8(13-10(16)12-2)15(3)11(18)14-9(7)17/h4-5H,6H2,1-3H3,(H2,12,13,14,17,18)/p+1/b5-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-18.6664 kcal/mol

Physical Properties
Molecular Weight: 250.282 g/mol	logS: -1.99476	SlogP: 0.486	Reactive groups: 0

Topological Properties
Globularity: 0.0580083	Sterimol/B1: 2.68721	Sterimol/B2: 3.42054	Sterimol/B3: 4.32383
Sterimol/B4: 5.77616	Sterimol/L: 13.2872

Surface and Volume Properties
Accessible surface: 456.811	Positive charged surface: 345.897	Negative charged surface: 110.914	Volume: 235.375
Hydrophobic surface: 271.486	Hydrophilic surface: 185.325

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.